2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole

C39H28ClNS — CID 175049298

IUPAC2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
SMILESClC1=CC(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)(c2nc3ccccc3s2)CC(c2ccccc2)=C1
InChIInChI=1S/C39H28ClNS/c40-33-25-32(28-15-5-1-6-16-28)26-39(27-33,38-41-34-23-13-14-24-35(34)42-38)37(31-21-11-4-12-22-31)36(29-17-7-2-8-18-29)30-19-9-3-10-20-30/h1-25,27H,26H2
InChIKeyBVIPHSSLAIEJQF-UHFFFAOYSA-N
MW578.18 g/mol
LogP10.80
Rot. Bonds6

About 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole

2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole (PubChem CID 175049298) has the molecular formula C39H28ClNS and a molecular weight of 578.18 g/mol. Its IUPAC name is 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
PubChem CID175049298
Molecular FormulaC39H28ClNS
Molecular Weight578.18 g/mol
Exact Mass577.16
IUPAC Name2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
SMILESClC1=CC(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)(c2nc3ccccc3s2)CC(c2ccccc2)=C1
InChIInChI=1S/C39H28ClNS/c40-33-25-32(28-15-5-1-6-16-28)26-39(27-33,38-41-34-23-13-14-24-35(34)42-38)37(31-21-11-4-12-22-31)36(29-17-7-2-8-18-29)30-19-9-3-10-20-30/h1-25,27H,26H2
InChIKeyBVIPHSSLAIEJQF-UHFFFAOYSA-N
XLogP10.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.18
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole (CID 175049298) is 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole is ClC1=CC(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)(c2nc3ccccc3s2)CC(c2ccccc2)=C1.
What is the InChIKey of 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The InChIKey is BVIPHSSLAIEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28ClNS/c40-33-25-32(28-15-5-1-6-16-28)26-39(27-33,38-41-34-23-13-14-24-35(34)42-38)37(31-21-11-4-12-22-31)36(29-17-7-2-8-18-29)30-19-9-3-10-20-30/h1-25,27H,26H2.
What are the key properties of 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole has a molecular weight of 578.18 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-phenyl-1-(1,2,2-triphenylethenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 175049298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).