methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C14H16N2O3S2 — CID 41125288

IUPACmethyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(C)=O)n2CCSC
InChIInChI=1S/C14H16N2O3S2/c1-9(17)15-14-16(6-7-20-3)11-5-4-10(13(18)19-2)8-12(11)21-14/h4-5,8H,6-7H2,1-3H3/b15-14-
InChIKeyFDCLTIUGLKYWPA-PFONDFGASA-N
MW324.43 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41125288) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41125288
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(C)=O)n2CCSC
InChIInChI=1S/C14H16N2O3S2/c1-9(17)15-14-16(6-7-20-3)11-5-4-10(13(18)19-2)8-12(11)21-14/h4-5,8H,6-7H2,1-3H3/b15-14-
InChIKeyFDCLTIUGLKYWPA-PFONDFGASA-N
XLogP2.30
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-acetylimino-3-(2-methylsulfanylethyl)-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-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699997
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362871
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 41125288) is methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(C)=O)n2CCSC.
What is the InChIKey of methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is FDCLTIUGLKYWPA-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-9(17)15-14-16(6-7-20-3)11-5-4-10(13(18)19-2)8-12(11)21-14/h4-5,8H,6-7H2,1-3H3/b15-14-.
What are the key properties of methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41125288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).