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

C16H13NO2S2 — CID 673247

IUPACS-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
SMILESCOc1ccc(CC(=O)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NO2S2/c1-19-12-8-6-11(7-9-12)10-15(18)21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3
InChIKeyZWPPJWLROGTRKY-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.17
Rot. Bonds4

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

S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate (PubChem CID 673247) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
PubChem CID673247
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC NameS-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
SMILESCOc1ccc(CC(=O)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13NO2S2/c1-19-12-8-6-11(7-9-12)10-15(18)21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3
InChIKeyZWPPJWLROGTRKY-UHFFFAOYSA-N
XLogP4.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
CID 5170537
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
CID 71422321
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 2818181

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate (CID 673247) is S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate is COc1ccc(CC(=O)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate?
The InChIKey is ZWPPJWLROGTRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-19-12-8-6-11(7-9-12)10-15(18)21-16-17-13-4-2-3-5-14(13)20-16/h2-9H,10H2,1H3.
What are the key properties of S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate?
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate has a molecular weight of 315.42 g/mol, XLogP of 4.17, 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) 2-(4-methoxyphenyl)ethanethioate is sourced from PubChem (CID 673247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).