4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole

C8H8ClNS — CID 89286590

IUPAC4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole
SMILESC=C/C=C(\C)c1nc(Cl)cs1
InChIInChI=1S/C8H8ClNS/c1-3-4-6(2)8-10-7(9)5-11-8/h3-5H,1H2,2H3/b6-4+
InChIKeySJVXITZFCLOHGQ-GQCTYLIASA-N
MW185.68 g/mol
LogP3.39
Rot. Bonds2

About 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole

4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole (PubChem CID 89286590) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole
PubChem CID89286590
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole
SMILESC=C/C=C(\C)c1nc(Cl)cs1
InChIInChI=1S/C8H8ClNS/c1-3-4-6(2)8-10-7(9)5-11-8/h3-5H,1H2,2H3/b6-4+
InChIKeySJVXITZFCLOHGQ-GQCTYLIASA-N
XLogP3.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole?
The IUPAC name of 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole (CID 89286590) is 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole?
The canonical SMILES for 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole is C=C/C=C(\C)c1nc(Cl)cs1.
What is the InChIKey of 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole?
The InChIKey is SJVXITZFCLOHGQ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H8ClNS/c1-3-4-6(2)8-10-7(9)5-11-8/h3-5H,1H2,2H3/b6-4+.
What are the key properties of 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole?
4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole has a molecular weight of 185.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2E)-penta-2,4-dien-2-yl]-1,3-thiazole is sourced from PubChem (CID 89286590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).