2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C18H12Cl2N2S3 — CID 46083444

IUPAC2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESClc1ccc(Cc2nc(CSc3nc4ccccc4s3)cs2)cc1Cl
InChIInChI=1S/C18H12Cl2N2S3/c19-13-6-5-11(7-14(13)20)8-17-21-12(9-23-17)10-24-18-22-15-3-1-2-4-16(15)25-18/h1-7,9H,8,10H2
InChIKeyIKLYEAJROVMTSU-UHFFFAOYSA-N
MW423.42 g/mol
LogP6.94
Rot. Bonds5

About 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 46083444) has the molecular formula C18H12Cl2N2S3 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID46083444
Molecular FormulaC18H12Cl2N2S3
Molecular Weight423.42 g/mol
Exact Mass421.95
IUPAC Name2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESClc1ccc(Cc2nc(CSc3nc4ccccc4s3)cs2)cc1Cl
InChIInChI=1S/C18H12Cl2N2S3/c19-13-6-5-11(7-14(13)20)8-17-21-12(9-23-17)10-24-18-22-15-3-1-2-4-16(15)25-18/h1-7,9H,8,10H2
InChIKeyIKLYEAJROVMTSU-UHFFFAOYSA-N
XLogP6.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 46083426
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
4-(3-chloropropyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 113369403
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
CID 46083307
4-[(2,6-dichlorophenyl)sulfanylmethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole
CID 46083520
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 46083444) is 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole is Clc1ccc(Cc2nc(CSc3nc4ccccc4s3)cs2)cc1Cl.
What is the InChIKey of 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is IKLYEAJROVMTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2S3/c19-13-6-5-11(7-14(13)20)8-17-21-12(9-23-17)10-24-18-22-15-3-1-2-4-16(15)25-18/h1-7,9H,8,10H2.
What are the key properties of 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 423.42 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 46083444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).