S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate

C21H15NO2S2 — CID 5170537

IUPACS-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
SMILESCOc1ccc(-c2cccc(C(=O)Sc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H15NO2S2/c1-24-17-11-9-14(10-12-17)15-5-4-6-16(13-15)20(23)26-21-22-18-7-2-3-8-19(18)25-21/h2-13H,1H3
InChIKeyQGZYULWXHLYVBI-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.90
Rot. Bonds4

About S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate

S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate (PubChem CID 5170537) has the molecular formula C21H15NO2S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
PubChem CID5170537
Molecular FormulaC21H15NO2S2
Molecular Weight377.49 g/mol
Exact Mass377.05
IUPAC NameS-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
SMILESCOc1ccc(-c2cccc(C(=O)Sc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H15NO2S2/c1-24-17-11-9-14(10-12-17)15-5-4-6-16(13-15)20(23)26-21-22-18-7-2-3-8-19(18)25-21/h2-13H,1H3
InChIKeyQGZYULWXHLYVBI-UHFFFAOYSA-N
XLogP5.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate 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

S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 2818181
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
2-(1,3-benzothiazol-2-ylsulfanyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 78805429
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate (CID 5170537) is S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate is COc1ccc(-c2cccc(C(=O)Sc3nc4ccccc4s3)c2)cc1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate?
The InChIKey is QGZYULWXHLYVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S2/c1-24-17-11-9-14(10-12-17)15-5-4-6-16(13-15)20(23)26-21-22-18-7-2-3-8-19(18)25-21/h2-13H,1H3.
What are the key properties of S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate?
S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate has a molecular weight of 377.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate is sourced from PubChem (CID 5170537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).