5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid

C27H23N3O4S — CID 134393960

IUPAC5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccc(C(C#N)c3nc4ccccc4s3)cc2C(=O)O)c(O)c1
InChIInChI=1S/C27H23N3O4S/c1-3-30(4-2)17-10-12-19(23(31)14-17)25(32)18-11-9-16(13-20(18)27(33)34)21(15-28)26-29-22-7-5-6-8-24(22)35-26/h5-14,21,31H,3-4H2,1-2H3,(H,33,34)
InChIKeyULXCJFSIDGTJAL-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.43
Rot. Bonds8

About 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid

5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid (PubChem CID 134393960) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid.

Molecular Properties

Compound Name5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
PubChem CID134393960
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccc(C(C#N)c3nc4ccccc4s3)cc2C(=O)O)c(O)c1
InChIInChI=1S/C27H23N3O4S/c1-3-30(4-2)17-10-12-19(23(31)14-17)25(32)18-11-9-16(13-20(18)27(33)34)21(15-28)26-29-22-7-5-6-8-24(22)35-26/h5-14,21,31H,3-4H2,1-2H3,(H,33,34)
InChIKeyULXCJFSIDGTJAL-UHFFFAOYSA-N
XLogP5.43
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,4-dimethylbenzamide
CID 135436945
N-(1,3-benzothiazol-2-ylmethyl)-3-hydroxy-N-methylnaphthalene-2-carboxamide
CID 46655524
4-[(5Z)-5-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 178304220
N-[4-(1,3-Benzothiazol-2-YL)-3-hydroxyphenyl]-2-methylbenzamide
CID 1104006
2-(5-(4-Carboxyphenyl)-2-hydroxyphenyl)benzothiazole
CID 137296031
2-[(3S,5S)-1-[(2-fluoro-6-hydroxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
CID 158706435
2-[4-(diethylamino)-2-hydroxybenzoyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 10392377
2-[3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoic acid
CID 134391385
2-[3-(1,3-Benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid
CID 134391386
2-[3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid
CID 134391402
2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]-5-[[4-(2-carboxybenzoyl)-3-hydroxy-N-methylanilino]methyl]benzoic acid
CID 134393736
5-[1,3-Benzothiazol-2-yl(cyano)methyl]-2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)benzoic acid
CID 134393944

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The IUPAC name of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid (CID 134393960) is 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid.
What is the SMILES notation for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The canonical SMILES for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid is CCN(CC)c1ccc(C(=O)c2ccc(C(C#N)c3nc4ccccc4s3)cc2C(=O)O)c(O)c1.
What is the InChIKey of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
The InChIKey is ULXCJFSIDGTJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-3-30(4-2)17-10-12-19(23(31)14-17)25(32)18-11-9-16(13-20(18)27(33)34)21(15-28)26-29-22-7-5-6-8-24(22)35-26/h5-14,21,31H,3-4H2,1-2H3,(H,33,34).
What are the key properties of 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid?
5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid has a molecular weight of 485.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-benzothiazol-2-yl(cyano)methyl]-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid is sourced from PubChem (CID 134393960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).