3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

C31H29N5O3S2 — CID 4700921

About 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide

3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 4700921) has the molecular formula C31H29N5O3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 4700921
• Molecular Formula: C31H29N5O3S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.17
• IUPAC Name: 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1
• InChI: InChI=1S/C31H29N5O3S2/c1-3-17-34(18-4-2)41(38,39)25-14-10-11-22(19-25)29-23(21-35(33-29)24-12-6-5-7-13-24)20-28-30(37)36-27-16-9-8-15-26(27)32-31(36)40-28/h5-16,19-21H,3-4,17-18H2,1-2H3
• InChIKey: MXKVGNAXFTWSNU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide (CID 4700921) is 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The canonical SMILES for 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1.

What is the InChIKey of 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

The InChIKey is MXKVGNAXFTWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S2/c1-3-17-34(18-4-2)41(38,39)25-14-10-11-22(19-25)29-23(21-35(33-29)24-12-6-5-7-13-24)20-28-30(37)36-27-16-9-8-15-26(27)32-31(36)40-28/h5-16,19-21H,3-4,17-18H2,1-2H3.

What are the key properties of 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide?

3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 583.74 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 4700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).