5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol

C32H17BrCl3N3O2S3 — CID 162785296

IUPAC5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol
SMILESSc1cc(Br)cc(Cl)c1N(c1c(S)cc(-c2nc3ccccc3o2)cc1Cl)c1c(S)cc(-c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C32H17BrCl3N3O2S3/c33-17-13-20(36)30(27(44)14-17)39(28-18(34)9-15(11-25(28)42)31-37-21-5-1-3-7-23(21)40-31)29-19(35)10-16(12-26(29)43)32-38-22-6-2-4-8-24(22)41-32/h1-14,42-44H
InChIKeyODMFHLDKTNZAGE-UHFFFAOYSA-N
MW757.97 g/mol
LogP12.36
Rot. Bonds5

About 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol

5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol (PubChem CID 162785296) has the molecular formula C32H17BrCl3N3O2S3 and a molecular weight of 757.97 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol
PubChem CID162785296
Molecular FormulaC32H17BrCl3N3O2S3
Molecular Weight757.97 g/mol
Exact Mass754.87
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol
SMILESSc1cc(Br)cc(Cl)c1N(c1c(S)cc(-c2nc3ccccc3o2)cc1Cl)c1c(S)cc(-c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C32H17BrCl3N3O2S3/c33-17-13-20(36)30(27(44)14-17)39(28-18(34)9-15(11-25(28)42)31-37-21-5-1-3-7-23(21)40-31)29-19(35)10-16(12-26(29)43)32-38-22-6-2-4-8-24(22)41-32/h1-14,42-44H
InChIKeyODMFHLDKTNZAGE-UHFFFAOYSA-N
XLogP12.36
TPSA55.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol (CID 162785296) is 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol is Sc1cc(Br)cc(Cl)c1N(c1c(S)cc(-c2nc3ccccc3o2)cc1Cl)c1c(S)cc(-c2nc3ccccc3o2)cc1Cl.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol?
The InChIKey is ODMFHLDKTNZAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17BrCl3N3O2S3/c33-17-13-20(36)30(27(44)14-17)39(28-18(34)9-15(11-25(28)42)31-37-21-5-1-3-7-23(21)40-31)29-19(35)10-16(12-26(29)43)32-38-22-6-2-4-8-24(22)41-32/h1-14,42-44H.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol?
5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol has a molecular weight of 757.97 g/mol, XLogP of 12.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-N-(4-bromo-2-chloro-6-sulfanylphenyl)-2-chloro-6-sulfanylanilino]-3-chlorobenzenethiol is sourced from PubChem (CID 162785296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).