4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile

C9H7ClN4OS — CID 106595442

IUPAC4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1cc(CNc2nc(Cl)c(C#N)s2)on1
InChIInChI=1S/C9H7ClN4OS/c1-5-2-6(15-14-5)4-12-9-13-8(10)7(3-11)16-9/h2H,4H2,1H3,(H,12,13)
InChIKeyVMRGAVCPLUTBDE-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.58
Rot. Bonds3

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

4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106595442) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106595442
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1cc(CNc2nc(Cl)c(C#N)s2)on1
InChIInChI=1S/C9H7ClN4OS/c1-5-2-6(15-14-5)4-12-9-13-8(10)7(3-11)16-9/h2H,4H2,1H3,(H,12,13)
InChIKeyVMRGAVCPLUTBDE-UHFFFAOYSA-N
XLogP2.58
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile (CID 106595442) is 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile is Cc1cc(CNc2nc(Cl)c(C#N)s2)on1.
What is the InChIKey of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is VMRGAVCPLUTBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c1-5-2-6(15-14-5)4-12-9-13-8(10)7(3-11)16-9/h2H,4H2,1H3,(H,12,13).
What are the key properties of 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 254.70 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).