[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C18H17N3O3S2 — CID 7247236

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccccc1CSc1nc(C)cs1
InChIInChI=1S/C18H17N3O3S2/c1-11-9-25-18(21-11)26-10-13-5-3-4-6-14(13)17(23)24-8-16(22)15(7-19)12(2)20/h3-6,9,15,20H,8,10H2,1-2H3/b20-12+/t15-/m1/s1
InChIKeyLSEIFFSNTHPQLD-RVZJCZPVSA-N
MW387.49 g/mol
LogP3.65
Rot. Bonds8

About [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 7247236) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID7247236
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccccc1CSc1nc(C)cs1
InChIInChI=1S/C18H17N3O3S2/c1-11-9-25-18(21-11)26-10-13-5-3-4-6-14(13)17(23)24-8-16(22)15(7-19)12(2)20/h3-6,9,15,20H,8,10H2,1-2H3/b20-12+/t15-/m1/s1
InChIKeyLSEIFFSNTHPQLD-RVZJCZPVSA-N
XLogP3.65
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18081010
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513081
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
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 7247236) is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccccc1CSc1nc(C)cs1.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is LSEIFFSNTHPQLD-RVZJCZPVSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-11-9-25-18(21-11)26-10-13-5-3-4-6-14(13)17(23)24-8-16(22)15(7-19)12(2)20/h3-6,9,15,20H,8,10H2,1-2H3/b20-12+/t15-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 387.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7247236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).