N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

C19H17ClN2O3S2 — CID 40952216

IUPACN-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C19H17ClN2O3S2/c1-4-11-22-16-12(2)5-10-15(20)17(16)26-19(22)21-18(23)13-6-8-14(9-7-13)27(3,24)25/h4-10H,1,11H2,2-3H3/b21-19-
InChIKeyZIPJPKHDGSUKMJ-VZCXRCSSSA-N
MW420.94 g/mol
LogP4.00
Rot. Bonds4

About N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (PubChem CID 40952216) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
PubChem CID40952216
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC NameN-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C19H17ClN2O3S2/c1-4-11-22-16-12(2)5-10-15(20)17(16)26-19(22)21-18(23)13-6-8-14(9-7-13)27(3,24)25/h4-10H,1,11H2,2-3H3/b21-19-
InChIKeyZIPJPKHDGSUKMJ-VZCXRCSSSA-N
XLogP4.00
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide 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-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079934
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043715
methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952204
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5253197
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126782
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The IUPAC name of N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (CID 40952216) is N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(Cl)ccc(C)c21.
What is the InChIKey of N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The InChIKey is ZIPJPKHDGSUKMJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-4-11-22-16-12(2)5-10-15(20)17(16)26-19(22)21-18(23)13-6-8-14(9-7-13)27(3,24)25/h4-10H,1,11H2,2-3H3/b21-19-.
What are the key properties of N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide has a molecular weight of 420.94 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is sourced from PubChem (CID 40952216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).