[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C22H21N3O4S2 — CID 16513087

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H21N3O4S2/c1-15-13-30-22(24-15)31-14-17-9-5-6-10-18(17)20(27)29-12-19(26)25-21(28)23-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,23,25,26,28)
InChIKeyRBOPFLZPWSZWQW-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.93
Rot. Bonds8

About [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 16513087) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID16513087
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILESCc1csc(SCc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C22H21N3O4S2/c1-15-13-30-22(24-15)31-14-17-9-5-6-10-18(17)20(27)29-12-19(26)25-21(28)23-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,23,25,26,28)
InChIKeyRBOPFLZPWSZWQW-UHFFFAOYSA-N
XLogP3.93
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16610843
[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-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805067
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18081010
2-(4-methoxyphenoxy)ethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362088
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513127
(2,5-dimethylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362164

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 16513087) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccccc2)n1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is RBOPFLZPWSZWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-15-13-30-22(24-15)31-14-17-9-5-6-10-18(17)20(27)29-12-19(26)25-21(28)23-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,23,25,26,28).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 455.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 16513087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).