4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide

C27H31ClN4O7S2 — CID 138374659

About 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide

4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide (PubChem CID 138374659) has the molecular formula C27H31ClN4O7S2 and a molecular weight of 623.15 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide
• PubChem CID: 138374659
• Molecular Formula: C27H31ClN4O7S2
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.13
• IUPAC Name: 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide
• SMILES: O=C(CNC(=O)C(c1nc2cc(Cl)c(-c3ccc(C(=O)NCCCO)cc3)cc2s1)S(=O)(=O)CCCO)NC1CC1
• InChI: InChI=1S/C27H31ClN4O7S2/c28-20-14-21-22(13-19(20)16-3-5-17(6-4-16)25(36)29-9-1-10-33)40-27(32-21)24(41(38,39)12-2-11-34)26(37)30-15-23(35)31-18-7-8-18/h3-6,13-14,18,24,33-34H,1-2,7-12,15H2,(H,29,36)(H,30,37)(H,31,35)
• InChIKey: VIJDBLDKSCDRJV-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The IUPAC name of 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide (CID 138374659) is 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide.

What is the SMILES notation for 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The canonical SMILES for 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide is O=C(CNC(=O)C(c1nc2cc(Cl)c(-c3ccc(C(=O)NCCCO)cc3)cc2s1)S(=O)(=O)CCCO)NC1CC1.

What is the InChIKey of 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

The InChIKey is VIJDBLDKSCDRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O7S2/c28-20-14-21-22(13-19(20)16-3-5-17(6-4-16)25(36)29-9-1-10-33)40-27(32-21)24(41(38,39)12-2-11-34)26(37)30-15-23(35)31-18-7-8-18/h3-6,13-14,18,24,33-34H,1-2,7-12,15H2,(H,29,36)(H,30,37)(H,31,35).

What are the key properties of 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide?

4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide has a molecular weight of 623.15 g/mol, XLogP of 1.96, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 138374659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).