methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C18H15ClN2O3S — CID 4131727

IUPACmethyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN2O3S/c1-3-21-14-9-6-12(17(23)24-2)10-15(14)25-18(21)20-16(22)11-4-7-13(19)8-5-11/h4-10H,3H2,1-2H3/b20-18-
InChIKeyJDADBVXVWJYTTG-ZZEZOPTASA-N
MW374.85 g/mol
LogP3.90
Rot. Bonds3

About methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4131727) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID4131727
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Namemethyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN2O3S/c1-3-21-14-9-6-12(17(23)24-2)10-15(14)25-18(21)20-16(22)11-4-7-13(19)8-5-11/h4-10H,3H2,1-2H3/b20-18-
InChIKeyJDADBVXVWJYTTG-ZZEZOPTASA-N
XLogP3.90
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate 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

methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3577819
methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 5185835
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
4-chloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983945
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4131727) is methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is JDADBVXVWJYTTG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-3-21-14-9-6-12(17(23)24-2)10-15(14)25-18(21)20-16(22)11-4-7-13(19)8-5-11/h4-10H,3H2,1-2H3/b20-18-.
What are the key properties of methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 374.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4131727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).