4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole

C25H15ClN4OS3 — CID 18707820

IUPAC4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
SMILESClc1cccc2sc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C25H15ClN4OS3/c26-19-8-4-9-20-22(19)27-25(33-20)34-24-29-28-23(21-10-5-15-32-21)30(24)16-11-13-18(14-12-16)31-17-6-2-1-3-7-17/h1-15H
InChIKeyKWDWCJLFQOJOHY-UHFFFAOYSA-N
MW519.08 g/mol
LogP8.20
Rot. Bonds6

About 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole

4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 18707820) has the molecular formula C25H15ClN4OS3 and a molecular weight of 519.08 g/mol. Its IUPAC name is 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
PubChem CID18707820
Molecular FormulaC25H15ClN4OS3
Molecular Weight519.08 g/mol
Exact Mass518.01
IUPAC Name4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
SMILESClc1cccc2sc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C25H15ClN4OS3/c26-19-8-4-9-20-22(19)27-25(33-20)34-24-29-28-23(21-10-5-15-32-21)30(24)16-11-13-18(14-12-16)31-17-6-2-1-3-7-17/h1-15H
InChIKeyKWDWCJLFQOJOHY-UHFFFAOYSA-N
XLogP8.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.08
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole (CID 18707820) is 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole is Clc1cccc2sc(Sc3nnc(-c4cccs4)n3-c3ccc(Oc4ccccc4)cc3)nc12.
What is the InChIKey of 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is KWDWCJLFQOJOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4OS3/c26-19-8-4-9-20-22(19)27-25(33-20)34-24-29-28-23(21-10-5-15-32-21)30(24)16-11-13-18(14-12-16)31-17-6-2-1-3-7-17/h1-15H.
What are the key properties of 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole?
4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 519.08 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(4-phenoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18707820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).