2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H19ClN4OS2 — CID 2529706

IUPAC2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESC=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C22H19ClN4OS2/c1-3-12-27-20(18-6-4-5-7-19(18)28-2)25-26-22(27)30-14-17-13-29-21(24-17)15-8-10-16(23)11-9-15/h3-11,13H,1,12,14H2,2H3
InChIKeyZPGIAYXQLTVUBN-UHFFFAOYSA-N
MW455.01 g/mol
LogP6.21
Rot. Bonds8

About 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 2529706) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID2529706
Molecular FormulaC22H19ClN4OS2
Molecular Weight455.01 g/mol
Exact Mass454.07
IUPAC Name2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESC=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C22H19ClN4OS2/c1-3-12-27-20(18-6-4-5-7-19(18)28-2)25-26-22(27)30-14-17-13-29-21(24-17)15-8-10-16(23)11-9-15/h3-11,13H,1,12,14H2,2H3
InChIKeyZPGIAYXQLTVUBN-UHFFFAOYSA-N
XLogP6.21
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 2529706) is 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is ZPGIAYXQLTVUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c1-3-12-27-20(18-6-4-5-7-19(18)28-2)25-26-22(27)30-14-17-13-29-21(24-17)15-8-10-16(23)11-9-15/h3-11,13H,1,12,14H2,2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 455.01 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 2529706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).