3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol

C13H15ClN2OS — CID 18581577

IUPAC3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol
SMILESCc1cs/c(=N\c2ccc(Cl)cc2)n1CCCO
InChIInChI=1S/C13H15ClN2OS/c1-10-9-18-13(16(10)7-2-8-17)15-12-5-3-11(14)4-6-12/h3-6,9,17H,2,7-8H2,1H3/b15-13-
InChIKeyDKHNLMDPZCTDIH-SQFISAMPSA-N
MW282.80 g/mol
LogP3.13
Rot. Bonds4

About 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol

3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol (PubChem CID 18581577) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol
PubChem CID18581577
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol
SMILESCc1cs/c(=N\c2ccc(Cl)cc2)n1CCCO
InChIInChI=1S/C13H15ClN2OS/c1-10-9-18-13(16(10)7-2-8-17)15-12-5-3-11(14)4-6-12/h3-6,9,17H,2,7-8H2,1H3/b15-13-
InChIKeyDKHNLMDPZCTDIH-SQFISAMPSA-N
XLogP3.13
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol?
The IUPAC name of 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol (CID 18581577) is 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol is Cc1cs/c(=N\c2ccc(Cl)cc2)n1CCCO.
What is the InChIKey of 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol?
The InChIKey is DKHNLMDPZCTDIH-SQFISAMPSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10-9-18-13(16(10)7-2-8-17)15-12-5-3-11(14)4-6-12/h3-6,9,17H,2,7-8H2,1H3/b15-13-.
What are the key properties of 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol?
3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol has a molecular weight of 282.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)imino-4-methyl-1,3-thiazol-3-yl]propan-1-ol is sourced from PubChem (CID 18581577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).