[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H15N3O3S2 — CID 7469397

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-15(24-11(2)18-10)16(21)22-9-14(20)19-12-5-3-4-6-13(12)23-8-7-17/h3-6H,8-9H2,1-2H3,(H,19,20)
InChIKeyPUYSFYZRYBIEHU-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.17
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7469397) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7469397
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-15(24-11(2)18-10)16(21)22-9-14(20)19-12-5-3-4-6-13(12)23-8-7-17/h3-6H,8-9H2,1-2H3,(H,19,20)
InChIKeyPUYSFYZRYBIEHU-UHFFFAOYSA-N
XLogP3.17
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7469397) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)s1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is PUYSFYZRYBIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-10-15(24-11(2)18-10)16(21)22-9-14(20)19-12-5-3-4-6-13(12)23-8-7-17/h3-6H,8-9H2,1-2H3,(H,19,20).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7469397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).