4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile

C12H10ClN3OS — CID 3707933

IUPAC4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(CNc2nc(Cl)c(C#N)s2)cc1
InChIInChI=1S/C12H10ClN3OS/c1-17-9-4-2-8(3-5-9)7-15-12-16-11(13)10(6-14)18-12/h2-5H,7H2,1H3,(H,15,16)
InChIKeyGHRVXKMYEREZLA-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 3707933) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID3707933
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(CNc2nc(Cl)c(C#N)s2)cc1
InChIInChI=1S/C12H10ClN3OS/c1-17-9-4-2-8(3-5-9)7-15-12-16-11(13)10(6-14)18-12/h2-5H,7H2,1H3,(H,15,16)
InChIKeyGHRVXKMYEREZLA-UHFFFAOYSA-N
XLogP3.29
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile (CID 3707933) is 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile is COc1ccc(CNc2nc(Cl)c(C#N)s2)cc1.
What is the InChIKey of 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is GHRVXKMYEREZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-17-9-4-2-8(3-5-9)7-15-12-16-11(13)10(6-14)18-12/h2-5H,7H2,1H3,(H,15,16).
What are the key properties of 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 3707933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).