(3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide

C26H29N7O3S2 — CID 139797347

About (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide

(3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide (PubChem CID 139797347) has the molecular formula C26H29N7O3S2 and a molecular weight of 551.70 g/mol. Its IUPAC name is (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide
• PubChem CID: 139797347
• Molecular Formula: C26H29N7O3S2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.18
• IUPAC Name: (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide
• SMILES: NC(N)=NCCCC(NC(=O)[C@H]1CSC2CN(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H29N7O3S2/c27-25(28)29-12-6-10-18(22(34)24-31-17-9-4-5-11-20(17)38-24)30-23(35)19-15-37-21-14-32(26(36)33(19)21)13-16-7-2-1-3-8-16/h1-5,7-9,11,18-19,21H,6,10,12-15H2,(H,30,35)(H4,27,28,29)/t18?,19-,21?/m1/s1
• InChIKey: BRCUBIICFQZRIT-OBXNSHGQSA-N
• XLogP: 2.40
• TPSA: 147.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide?

The IUPAC name of (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide (CID 139797347) is (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide is NC(N)=NCCCC(NC(=O)[C@H]1CSC2CN(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide?

The InChIKey is BRCUBIICFQZRIT-OBXNSHGQSA-N. The full InChI is InChI=1S/C26H29N7O3S2/c27-25(28)29-12-6-10-18(22(34)24-31-17-9-4-5-11-20(17)38-24)30-23(35)19-15-37-21-14-32(26(36)33(19)21)13-16-7-2-1-3-8-16/h1-5,7-9,11,18-19,21H,6,10,12-15H2,(H,30,35)(H4,27,28,29)/t18?,19-,21?/m1/s1.

What are the key properties of (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide?

(3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 139797347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).