N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide

C19H16ClN5O5S2 — CID 20969685

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide (PubChem CID 20969685) has the molecular formula C19H16ClN5O5S2 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
• PubChem CID: 20969685
• Molecular Formula: C19H16ClN5O5S2
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.03
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
• SMILES: CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2
• InChI: InChI=1S/C19H16ClN5O5S2/c1-25(9-17(27)24-19-23-14-4-2-10(20)6-15(14)31-19)32(29,30)11-3-5-13-12(7-11)18(28)21-8-16(26)22-13/h2-7H,8-9H2,1H3,(H,21,28)(H,22,26)(H,23,24,27)
• InChIKey: MPPHDBWOCZLVKQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide (CID 20969685) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide is CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?

The InChIKey is MPPHDBWOCZLVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O5S2/c1-25(9-17(27)24-19-23-14-4-2-10(20)6-15(14)31-19)32(29,30)11-3-5-13-12(7-11)18(28)21-8-16(26)22-13/h2-7H,8-9H2,1H3,(H,21,28)(H,22,26)(H,23,24,27).

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide has a molecular weight of 493.95 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 20969685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).