N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide

C23H17N3O3S2 — CID 46527381

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C23H17N3O3S2/c1-2-13-24-31(28,29)19-10-6-7-16(15-19)22(27)25-18-9-5-8-17(14-18)23-26-20-11-3-4-12-21(20)30-23/h1,3-12,14-15,24H,13H2,(H,25,27)
InChIKeyXHWQZYRJGXVZQZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.13
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 46527381) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID46527381
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C23H17N3O3S2/c1-2-13-24-31(28,29)19-10-6-7-16(15-19)22(27)25-18-9-5-8-17(14-18)23-26-20-11-3-4-12-21(20)30-23/h1,3-12,14-15,24H,13H2,(H,25,27)
InChIKeyXHWQZYRJGXVZQZ-UHFFFAOYSA-N
XLogP4.13
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804492
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide (CID 46527381) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is XHWQZYRJGXVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-2-13-24-31(28,29)19-10-6-7-16(15-19)22(27)25-18-9-5-8-17(14-18)23-26-20-11-3-4-12-21(20)30-23/h1,3-12,14-15,24H,13H2,(H,25,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 447.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 46527381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).