methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C18H12Cl2N4O6S — CID 55667426

IUPACmethyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C18H12Cl2N4O6S/c1-30-17(27)10-5-14(24(28)29)16(26)23(6-10)7-15(25)22-18-21-13(8-31-18)9-2-3-11(19)12(20)4-9/h2-6,8H,7H2,1H3,(H,21,22,25)
InChIKeyOEBLPQWHCXGSSB-UHFFFAOYSA-N
MW483.29 g/mol
LogP3.61
Rot. Bonds6

About methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667426) has the molecular formula C18H12Cl2N4O6S and a molecular weight of 483.29 g/mol. Its IUPAC name is methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667426
Molecular FormulaC18H12Cl2N4O6S
Molecular Weight483.29 g/mol
Exact Mass481.99
IUPAC Namemethyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1
InChIInChI=1S/C18H12Cl2N4O6S/c1-30-17(27)10-5-14(24(28)29)16(26)23(6-10)7-15(25)22-18-21-13(8-31-18)9-2-3-11(19)12(20)4-9/h2-6,8H,7H2,1H3,(H,21,22,25)
InChIKeyOEBLPQWHCXGSSB-UHFFFAOYSA-N
XLogP3.61
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)acetamide
CID 87424122
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
[(2R)-1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2413173
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
5-nitro-2-oxo-1-[2-oxo-2-[[4-(4-propylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 39037579
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667426) is methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1.
What is the InChIKey of methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is OEBLPQWHCXGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O6S/c1-30-17(27)10-5-14(24(28)29)16(26)23(6-10)7-15(25)22-18-21-13(8-31-18)9-2-3-11(19)12(20)4-9/h2-6,8H,7H2,1H3,(H,21,22,25).
What are the key properties of methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 483.29 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).