bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

C132H102Cl6N30O27S9 — CID 162019597

About bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 162019597) has the molecular formula C132H102Cl6N30O27S9 and a molecular weight of 3041.77 g/mol. Its IUPAC name is bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
• PubChem CID: 162019597
• Molecular Formula: C132H102Cl6N30O27S9
• Molecular Weight: 3041.77 g/mol
• Exact Mass: 3036.31
• IUPAC Name: bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.CCOC(=O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.CCOC(=O)c1cn(-c2nccs2)c2nc(N3C[C@H](C)[C@@H](C)C3)ccc2c1=O.C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.O=C(O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.O=C(O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.O=Cc1c(O)c2ccc(Cl)nc2n(-c2nccs2)c1=O.O=Cc1c(O)c2ccc(Cl)nc2n(-c2nccs2)c1=O
• InChI: InChI=1S/C20H22N4O3S.2C18H18N4O3S.2C14H10ClN3O3S.4C12H6ClN3O3S/c1-4-27-19(26)15-11-24(20-21-7-8-28-20)18-14(17(15)25)5-6-16(22-18)23-9-12(2)13(3)10-23;2*1-10-7-21(8-11(10)2)14-4-3-12-15(23)13(17(24)25)9-22(16(12)20-14)18-19-5-6-26-18;2*1-2-21-13(20)9-7-18(14-16-5-6-22-14)12-8(11(9)19)3-4-10(15)17-12;2*13-8-2-1-6-9(18)7(5-17)11(19)16(10(6)15-8)12-14-3-4-20-12;2*13-8-2-1-6-9(17)7(11(18)19)5-16(10(6)15-8)12-14-3-4-20-12/h5-8,11-13H,4,9-10H2,1-3H3;2*3-6,9-11H,7-8H2,1-2H3,(H,24,25);2*3-7H,2H2,1H3;2*1-5,18H;2*1-5H,(H,18,19)/t12-,13-;2*10-,11-;;;;;;/m000....../s1
• InChIKey: YUOPXGRVPWVRHL-RCKWFBHESA-N
• XLogP: 22.14
• TPSA: 742.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 62
• Rotatable Bonds: 24
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3041.77
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?

The IUPAC name of bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (CID 162019597) is bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.CCOC(=O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.CCOC(=O)c1cn(-c2nccs2)c2nc(N3C[C@H](C)[C@@H](C)C3)ccc2c1=O.C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.C[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.O=C(O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.O=C(O)c1cn(-c2nccs2)c2nc(Cl)ccc2c1=O.O=Cc1c(O)c2ccc(Cl)nc2n(-c2nccs2)c1=O.O=Cc1c(O)c2ccc(Cl)nc2n(-c2nccs2)c1=O.

What is the InChIKey of bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?

The InChIKey is YUOPXGRVPWVRHL-RCKWFBHESA-N. The full InChI is InChI=1S/C20H22N4O3S.2C18H18N4O3S.2C14H10ClN3O3S.4C12H6ClN3O3S/c1-4-27-19(26)15-11-24(20-21-7-8-28-20)18-14(17(15)25)5-6-16(22-18)23-9-12(2)13(3)10-23;2*1-10-7-21(8-11(10)2)14-4-3-12-15(23)13(17(24)25)9-22(16(12)20-14)18-19-5-6-26-18;2*1-2-21-13(20)9-7-18(14-16-5-6-22-14)12-8(11(9)19)3-4-10(15)17-12;2*13-8-2-1-6-9(18)7(5-17)11(19)16(10(6)15-8)12-14-3-4-20-12;2*13-8-2-1-6-9(17)7(11(18)19)5-16(10(6)15-8)12-14-3-4-20-12/h5-8,11-13H,4,9-10H2,1-3H3;2*3-6,9-11H,7-8H2,1-2H3,(H,24,25);2*3-7H,2H2,1H3;2*1-5,18H;2*1-5H,(H,18,19)/t12-,13-;2*10-,11-;;;;;;/m000....../s1.

What are the key properties of bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?

bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 3041.77 g/mol, XLogP of 22.14, 24 rotatable bonds, 6 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-chloro-4-hydroxy-2-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carbaldehyde);bis(7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid);bis(ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate);ethyl 7-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 162019597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).