2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C17H12Cl2N4S2 — CID 155537893

IUPAC2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESClc1cc(Cl)cc(Cn2cc(CSc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C17H12Cl2N4S2/c18-12-5-11(6-13(19)7-12)8-23-9-14(21-22-23)10-24-17-20-15-3-1-2-4-16(15)25-17/h1-7,9H,8,10H2
InChIKeyZCYICGGHBQPTQB-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.54
Rot. Bonds5

About 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 155537893) has the molecular formula C17H12Cl2N4S2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID155537893
Molecular FormulaC17H12Cl2N4S2
Molecular Weight407.35 g/mol
Exact Mass405.99
IUPAC Name2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESClc1cc(Cl)cc(Cn2cc(CSc3nc4ccccc4s3)nn2)c1
InChIInChI=1S/C17H12Cl2N4S2/c18-12-5-11(6-13(19)7-12)8-23-9-14(21-22-23)10-24-17-20-15-3-1-2-4-16(15)25-17/h1-7,9H,8,10H2
InChIKeyZCYICGGHBQPTQB-UHFFFAOYSA-N
XLogP5.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 57382433
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
CID 86342152

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 155537893) is 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is Clc1cc(Cl)cc(Cn2cc(CSc3nc4ccccc4s3)nn2)c1.
What is the InChIKey of 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ZCYICGGHBQPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4S2/c18-12-5-11(6-13(19)7-12)8-23-9-14(21-22-23)10-24-17-20-15-3-1-2-4-16(15)25-17/h1-7,9H,8,10H2.
What are the key properties of 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 407.35 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 155537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).