N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

C25H19Cl2N3O3S2 — CID 43946523

IUPACN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C25H19Cl2N3O3S2/c1-3-16-29-23-21(15-14-20(26)22(23)27)34-25(29)28-24(31)17-10-12-19(13-11-17)35(32,33)30(4-2)18-8-6-5-7-9-18/h1,5-15H,4,16H2,2H3/b28-25-
InChIKeyUYAXQYAVYBGXRO-FVDSYPCUSA-N
MW544.49 g/mol
LogP5.60
Rot. Bonds6

About N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 43946523) has the molecular formula C25H19Cl2N3O3S2 and a molecular weight of 544.49 g/mol. Its IUPAC name is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
PubChem CID43946523
Molecular FormulaC25H19Cl2N3O3S2
Molecular Weight544.49 g/mol
Exact Mass543.02
IUPAC NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C25H19Cl2N3O3S2/c1-3-16-29-23-21(15-14-20(26)22(23)27)34-25(29)28-24(31)17-10-12-19(13-11-17)35(32,33)30(4-2)18-8-6-5-7-9-18/h1,5-15H,4,16H2,2H3/b28-25-
InChIKeyUYAXQYAVYBGXRO-FVDSYPCUSA-N
XLogP5.60
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]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

4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946340
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5123141
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4122255
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43942329
methyl 2-[2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205133
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 16850912
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 43946130
4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851980
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 43946259
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40951507

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 43946523) is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The InChIKey is UYAXQYAVYBGXRO-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S2/c1-3-16-29-23-21(15-14-20(26)22(23)27)34-25(29)28-24(31)17-10-12-19(13-11-17)35(32,33)30(4-2)18-8-6-5-7-9-18/h1,5-15H,4,16H2,2H3/b28-25-.
What are the key properties of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 544.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43946523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).