3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide

C28H33N7O3S2 — CID 54510569

About 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide

3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide (PubChem CID 54510569) has the molecular formula C28H33N7O3S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide
• PubChem CID: 54510569
• Molecular Formula: C28H33N7O3S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.21
• IUPAC Name: 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide
• SMILES: NC(N)=NCCCC(NC(=O)C1CCC2SC(Cc3ccccc3)C(N)C(=O)N21)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H33N7O3S2/c29-23-21(15-16-7-2-1-3-8-16)39-22-13-12-19(35(22)27(23)38)25(37)33-18(10-6-14-32-28(30)31)24(36)26-34-17-9-4-5-11-20(17)40-26/h1-5,7-9,11,18-19,21-23H,6,10,12-15,29H2,(H,33,37)(H4,30,31,32)
• InChIKey: YIUUEKWYUCHZNU-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 169.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide?

The IUPAC name of 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide (CID 54510569) is 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide.

What is the SMILES notation for 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide?

The canonical SMILES for 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide is NC(N)=NCCCC(NC(=O)C1CCC2SC(Cc3ccccc3)C(N)C(=O)N21)C(=O)c1nc2ccccc2s1.

What is the InChIKey of 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide?

The InChIKey is YIUUEKWYUCHZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S2/c29-23-21(15-16-7-2-1-3-8-16)39-22-13-12-19(35(22)27(23)38)25(37)33-18(10-6-14-32-28(30)31)24(36)26-34-17-9-4-5-11-20(17)40-26/h1-5,7-9,11,18-19,21-23H,6,10,12-15,29H2,(H,33,37)(H4,30,31,32).

What are the key properties of 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide?

3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxamide is sourced from PubChem (CID 54510569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).