2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C24H32ClN9O3S2 — CID 155020626

About 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155020626) has the molecular formula C24H32ClN9O3S2 and a molecular weight of 594.17 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155020626
• Molecular Formula: C24H32ClN9O3S2
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.18
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)C2=NC3C=C(Cl)C=CC3S2)n1
• InChI: InChI=1S/C24H32ClN9O3S2/c1-29-19(35)14(4-2-3-7-30-24(27)28)31-20(36)16-11-38-21(33-16)17-9-13(26)10-34(17)23(37)22-32-15-8-12(25)5-6-18(15)39-22/h5-6,8,11,13-15,17-18H,2-4,7,9-10,26H2,1H3,(H,29,35)(H,31,36)(H4,27,28,30)/t13-,14+,15?,17+,18?/m1/s1
• InChIKey: GJGFBTQCJROWAU-UFKRDZGPSA-N
• XLogP: 0.61
• TPSA: 194.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 155020626) is 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)C2=NC3C=C(Cl)C=CC3S2)n1.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is GJGFBTQCJROWAU-UFKRDZGPSA-N. The full InChI is InChI=1S/C24H32ClN9O3S2/c1-29-19(35)14(4-2-3-7-30-24(27)28)31-20(36)16-11-38-21(33-16)17-9-13(26)10-34(17)23(37)22-32-15-8-12(25)5-6-18(15)39-22/h5-6,8,11,13-15,17-18H,2-4,7,9-10,26H2,1H3,(H,29,35)(H,31,36)(H4,27,28,30)/t13-,14+,15?,17+,18?/m1/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 594.17 g/mol, XLogP of 0.61, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155020626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).