N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide

C20H18ClN3O3S2 — CID 165054486

About N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide

N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide (PubChem CID 165054486) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
• PubChem CID: 165054486
• Molecular Formula: C20H18ClN3O3S2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.05
• IUPAC Name: N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NCc1cc(NCC#Cc2cc(O)c3nc(C)sc3c2)ccc1Cl
• InChI: InChI=1S/C20H18ClN3O3S2/c1-3-29(26,27)23-12-15-11-16(6-7-17(15)21)22-8-4-5-14-9-18(25)20-19(10-14)28-13(2)24-20/h3,6-7,9-11,22-23,25H,1,8,12H2,2H3
• InChIKey: WJRRCHMSBJDKCZ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?

The IUPAC name of N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide (CID 165054486) is N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide.

What is the SMILES notation for N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?

The canonical SMILES for N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCc1cc(NCC#Cc2cc(O)c3nc(C)sc3c2)ccc1Cl.

What is the InChIKey of N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?

The InChIKey is WJRRCHMSBJDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-3-29(26,27)23-12-15-11-16(6-7-17(15)21)22-8-4-5-14-9-18(25)20-19(10-14)28-13(2)24-20/h3,6-7,9-11,22-23,25H,1,8,12H2,2H3.

What are the key properties of N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide?

N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide has a molecular weight of 447.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]ethenesulfonamide is sourced from PubChem (CID 165054486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).