[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C18H16N2O3S2 — CID 18081010

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C18H16N2O3S2/c1-12-10-24-18(20-12)25-11-13-5-2-3-6-14(13)17(22)23-9-16(21)15-7-4-8-19-15/h2-8,10,19H,9,11H2,1H3
InChIKeyAACFWNIYERSZNZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.11
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 18081010) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID18081010
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)c2ccc[nH]2)n1
InChIInChI=1S/C18H16N2O3S2/c1-12-10-24-18(20-12)25-11-13-5-2-3-6-14(13)17(22)23-9-16(21)15-7-4-8-19-15/h2-8,10,19H,9,11H2,1H3
InChIKeyAACFWNIYERSZNZ-UHFFFAOYSA-N
XLogP4.11
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362088
(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362164
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513087
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513081
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362120
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513127
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7679041
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16610843
N-(4-methyl-1,3-thiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26362259

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 18081010) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)OCC(=O)c2ccc[nH]2)n1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is AACFWNIYERSZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-12-10-24-18(20-12)25-11-13-5-2-3-6-14(13)17(22)23-9-16(21)15-7-4-8-19-15/h2-8,10,19H,9,11H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 372.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 18081010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).