2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole

C13H14ClNS — CID 6445972

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(/C=C/c2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H14ClNS/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyPYHJSTFJNBOBQT-VMPITWQZSA-N
MW251.78 g/mol
LogP4.28
Rot. Bonds2

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole

2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 6445972) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole
PubChem CID6445972
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(/C=C/c2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H14ClNS/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyPYHJSTFJNBOBQT-VMPITWQZSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole (CID 6445972) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(/C=C/c2ccc(Cl)cc2)=N1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is PYHJSTFJNBOBQT-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole?
2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 251.78 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 6445972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).