benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C18H15NO2S2 — CID 883420

IUPACbenzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C18H15NO2S2/c1-13-16(17(20)21-12-14-8-4-2-5-9-14)23-18(22)19(13)15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyDPUUUQCIALBTAB-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.93
Rot. Bonds4

About benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 883420) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID883420
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Namebenzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C18H15NO2S2/c1-13-16(17(20)21-12-14-8-4-2-5-9-14)23-18(22)19(13)15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyDPUUUQCIALBTAB-UHFFFAOYSA-N
XLogP4.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 3-methyl-1,2-thiazole-4,5-dicarboxylate
CID 134511518
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 2,4-dioxo-3-phenyl-1,3-oxazine-5-carboxylate
CID 14342201
ethyl 4-[4-amino-5-(2-phenylethylcarbamoyl)-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 3312116
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl benzoate
CID 2345
dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate
CID 134308553
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
CID 167489003
2-amino-4-(methoxymethyl)-5-phenylmethoxycarbonylthiophene-3-carboxylic acid
CID 154082367
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 883420) is benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc(=S)n1-c1ccccc1.
What is the InChIKey of benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is DPUUUQCIALBTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-13-16(17(20)21-12-14-8-4-2-5-9-14)23-18(22)19(13)15-10-6-3-7-11-15/h2-11H,12H2,1H3.
What are the key properties of benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).