4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole

C18H13Cl2NS3 — CID 2742426

IUPAC4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
SMILESClc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1Cl
InChIInChI=1S/C18H13Cl2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2
InChIKeyICLZDLSSRDUNCA-UHFFFAOYSA-N
MW410.42 g/mol
LogP7.26
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole

4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole (PubChem CID 2742426) has the molecular formula C18H13Cl2NS3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
PubChem CID2742426
Molecular FormulaC18H13Cl2NS3
Molecular Weight410.42 g/mol
Exact Mass408.96
IUPAC Name4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
SMILESClc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1Cl
InChIInChI=1S/C18H13Cl2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2
InChIKeyICLZDLSSRDUNCA-UHFFFAOYSA-N
XLogP7.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
4-(3,4-dichlorophenyl)-2-[4-(2,5-difluorophenyl)phenyl]-1,3-thiazole
CID 89454701
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-4-(3,4-dichlorophenyl)-1,3-thiazole
CID 89454743
4-(3,4-dichlorophenyl)-2-piperidin-2-yl-1,3-thiazole
CID 62539823
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 22831583
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione
CID 54702982
3-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]aniline
CID 43667919
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazine
CID 7174071
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
4-(3-chlorophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 150697593

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole (CID 2742426) is 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole is Clc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1Cl.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The InChIKey is ICLZDLSSRDUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole has a molecular weight of 410.42 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2742426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).