methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate

C16H14N2O2S2 — CID 155564568

IUPACmethyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18)
InChIKeyCJRBTBVFIXNQRL-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.96
Rot. Bonds4

About methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate

methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate (PubChem CID 155564568) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
PubChem CID155564568
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Namemethyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C16H14N2O2S2/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18)
InChIKeyCJRBTBVFIXNQRL-UHFFFAOYSA-N
XLogP3.96
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate 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 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
N-(2-amino-1,3-benzothiazol-6-yl)-4-ethylbenzamide
CID 94675029
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 4747020
2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348498
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate
CID 89482246

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate (CID 155564568) is methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate?
The InChIKey is CJRBTBVFIXNQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-20-15(19)11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)22-16(17)18-13/h2-8H,9H2,1H3,(H2,17,18).
What are the key properties of methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate?
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate has a molecular weight of 330.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 155564568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).