3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid

C28H25ClN2O3S2 — CID 15009025

IUPAC3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid
SMILESCN(C)C(=O)CCSC(c1cccc(/C=C/c2nc3cccc(Cl)c3s2)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H25ClN2O3S2/c1-31(2)25(32)14-15-35-26(20-8-4-9-21(17-20)28(33)34)19-7-3-6-18(16-19)12-13-24-30-23-11-5-10-22(29)27(23)36-24/h3-13,16-17,26H,14-15H2,1-2H3,(H,33,34)/b13-12+
InChIKeyOSAXRAGUGYMNFV-OUKQBFOZSA-N
MW537.11 g/mol
LogP7.12
Rot. Bonds9

About 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid

3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid (PubChem CID 15009025) has the molecular formula C28H25ClN2O3S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid
PubChem CID15009025
Molecular FormulaC28H25ClN2O3S2
Molecular Weight537.11 g/mol
Exact Mass536.10
IUPAC Name3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid
SMILESCN(C)C(=O)CCSC(c1cccc(/C=C/c2nc3cccc(Cl)c3s2)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H25ClN2O3S2/c1-31(2)25(32)14-15-35-26(20-8-4-9-21(17-20)28(33)34)19-7-3-6-18(16-19)12-13-24-30-23-11-5-10-22(29)27(23)36-24/h3-13,16-17,26H,14-15H2,1-2H3,(H,33,34)/b13-12+
InChIKeyOSAXRAGUGYMNFV-OUKQBFOZSA-N
XLogP7.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid (CID 15009025) is 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid is CN(C)C(=O)CCSC(c1cccc(/C=C/c2nc3cccc(Cl)c3s2)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid?
The InChIKey is OSAXRAGUGYMNFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H25ClN2O3S2/c1-31(2)25(32)14-15-35-26(20-8-4-9-21(17-20)28(33)34)19-7-3-6-18(16-19)12-13-24-30-23-11-5-10-22(29)27(23)36-24/h3-13,16-17,26H,14-15H2,1-2H3,(H,33,34)/b13-12+.
What are the key properties of 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid?
3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid has a molecular weight of 537.11 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 15009025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).