azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C47H56ClN7O10S5 — CID 160972423

About azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 160972423) has the molecular formula C47H56ClN7O10S5 and a molecular weight of 1074.79 g/mol. Its IUPAC name is azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 160972423
• Molecular Formula: C47H56ClN7O10S5
• Molecular Weight: 1074.79 g/mol
• Exact Mass: 1073.24
• IUPAC Name: azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.CCSC(=O)CC(=O)CCC(C)C.N.O=C(CCc1nc(-c2nc(C(=O)O)cs2)cs1)CC(=O)C1(Cl)CC1
• InChI: InChI=1S/C22H22N4O4S2.C15H13ClN2O4S2.C10H18O2S.H3N/c1-11(2)3-4-15-18-12(22(5-6-22)25-19(18)28)7-17(27)26(15)8-16-23-13(9-31-16)20-24-14(10-32-20)21(29)30;16-15(3-4-15)11(20)5-8(19)1-2-12-17-9(6-23-12)13-18-10(7-24-13)14(21)22;1-4-13-10(12)7-9(11)6-5-8(2)3;/h7,9-11H,3-6,8H2,1-2H3,(H,25,28)(H,29,30);6-7H,1-5H2,(H,21,22);8H,4-7H2,1-3H3;1H3
• InChIKey: WJBKBUVMKVFODN-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 280.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.79
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 160972423) is azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.CCSC(=O)CC(=O)CCC(C)C.N.O=C(CCc1nc(-c2nc(C(=O)O)cs2)cs1)CC(=O)C1(Cl)CC1.

What is the InChIKey of azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WJBKBUVMKVFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2.C15H13ClN2O4S2.C10H18O2S.H3N/c1-11(2)3-4-15-18-12(22(5-6-22)25-19(18)28)7-17(27)26(15)8-16-23-13(9-31-16)20-24-14(10-32-20)21(29)30;16-15(3-4-15)11(20)5-8(19)1-2-12-17-9(6-23-12)13-18-10(7-24-13)14(21)22;1-4-13-10(12)7-9(11)6-5-8(2)3;/h7,9-11H,3-6,8H2,1-2H3,(H,25,28)(H,29,30);6-7H,1-5H2,(H,21,22);8H,4-7H2,1-3H3;1H3.

What are the key properties of azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1074.79 g/mol, XLogP of 9.52, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[2-[5-(1-chlorocyclopropyl)-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;S-ethyl 6-methyl-3-oxoheptanethioate;2-[2-[[4-(3-methylbutyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 160972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).