4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole

C28H18ClNS — CID 126842665

IUPAC4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole
SMILESClc1ccc(-c2csc(C/C=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C28H18ClNS/c29-23-14-11-19(12-15-23)25-17-31-26(30-25)6-2-3-18-7-8-22-10-9-20-4-1-5-21-13-16-24(18)28(22)27(20)21/h1-5,7-17H,6H2/b3-2+
InChIKeyUEQMQXVGTVSITD-NSCUHMNNSA-N
MW435.98 g/mol
LogP8.62
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole

4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole (PubChem CID 126842665) has the molecular formula C28H18ClNS and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole
PubChem CID126842665
Molecular FormulaC28H18ClNS
Molecular Weight435.98 g/mol
Exact Mass435.08
IUPAC Name4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole
SMILESClc1ccc(-c2csc(C/C=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIInChI=1S/C28H18ClNS/c29-23-14-11-19(12-15-23)25-17-31-26(30-25)6-2-3-18-7-8-22-10-9-20-4-1-5-21-13-16-24(18)28(22)27(20)21/h1-5,7-17H,6H2/b3-2+
InChIKeyUEQMQXVGTVSITD-NSCUHMNNSA-N
XLogP8.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole (CID 126842665) is 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole is Clc1ccc(-c2csc(C/C=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole?
The InChIKey is UEQMQXVGTVSITD-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H18ClNS/c29-23-14-11-19(12-15-23)25-17-31-26(30-25)6-2-3-18-7-8-22-10-9-20-4-1-5-21-13-16-24(18)28(22)27(20)21/h1-5,7-17H,6H2/b3-2+.
What are the key properties of 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole has a molecular weight of 435.98 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(E)-3-pyren-1-ylprop-2-enyl]-1,3-thiazole is sourced from PubChem (CID 126842665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).