2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole

C15H20ClNS — CID 167489590

IUPAC2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole
SMILESC=C/C(=C\C(=C)CC)c1nc(Cl)sc1CC(C)C
InChIInChI=1S/C15H20ClNS/c1-6-11(5)9-12(7-2)14-13(8-10(3)4)18-15(16)17-14/h7,9-10H,2,5-6,8H2,1,3-4H3/b12-9+
InChIKeyGQLCKAQIIOOVPM-FMIVXFBMSA-N
MW281.85 g/mol
LogP5.53
Rot. Bonds6

About 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole

2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole (PubChem CID 167489590) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole
PubChem CID167489590
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole
SMILESC=C/C(=C\C(=C)CC)c1nc(Cl)sc1CC(C)C
InChIInChI=1S/C15H20ClNS/c1-6-11(5)9-12(7-2)14-13(8-10(3)4)18-15(16)17-14/h7,9-10H,2,5-6,8H2,1,3-4H3/b12-9+
InChIKeyGQLCKAQIIOOVPM-FMIVXFBMSA-N
XLogP5.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.85
LogP ≤ 55.53
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 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole?
The IUPAC name of 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole (CID 167489590) is 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole is C=C/C(=C\C(=C)CC)c1nc(Cl)sc1CC(C)C.
What is the InChIKey of 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole?
The InChIKey is GQLCKAQIIOOVPM-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H20ClNS/c1-6-11(5)9-12(7-2)14-13(8-10(3)4)18-15(16)17-14/h7,9-10H,2,5-6,8H2,1,3-4H3/b12-9+.
What are the key properties of 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole?
2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole has a molecular weight of 281.85 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3E)-5-methylidenehepta-1,3-dien-3-yl]-5-(2-methylpropyl)-1,3-thiazole is sourced from PubChem (CID 167489590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).