4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid

C21H14Cl4N2O3S — CID 42635239

IUPAC4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid
SMILESCc1nc2c(s1)C(c1cccc(Cl)c1Cl)N(C(=O)c1cc(Cl)c(Cl)cc1C(=O)O)CC2
InChIInChI=1S/C21H14Cl4N2O3S/c1-9-26-16-5-6-27(18(19(16)31-9)10-3-2-4-13(22)17(10)25)20(28)11-7-14(23)15(24)8-12(11)21(29)30/h2-4,7-8,18H,5-6H2,1H3,(H,29,30)
InChIKeyXGYLKOHVWPGAKZ-UHFFFAOYSA-N
MW516.23 g/mol
LogP6.55
Rot. Bonds3

About 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid

4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid (PubChem CID 42635239) has the molecular formula C21H14Cl4N2O3S and a molecular weight of 516.23 g/mol. Its IUPAC name is 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid
PubChem CID42635239
Molecular FormulaC21H14Cl4N2O3S
Molecular Weight516.23 g/mol
Exact Mass513.95
IUPAC Name4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid
SMILESCc1nc2c(s1)C(c1cccc(Cl)c1Cl)N(C(=O)c1cc(Cl)c(Cl)cc1C(=O)O)CC2
InChIInChI=1S/C21H14Cl4N2O3S/c1-9-26-16-5-6-27(18(19(16)31-9)10-3-2-4-13(22)17(10)25)20(28)11-7-14(23)15(24)8-12(11)21(29)30/h2-4,7-8,18H,5-6H2,1H3,(H,29,30)
InChIKeyXGYLKOHVWPGAKZ-UHFFFAOYSA-N
XLogP6.55
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.23
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]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 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid (CID 42635239) is 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid is Cc1nc2c(s1)C(c1cccc(Cl)c1Cl)N(C(=O)c1cc(Cl)c(Cl)cc1C(=O)O)CC2.
What is the InChIKey of 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid?
The InChIKey is XGYLKOHVWPGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4N2O3S/c1-9-26-16-5-6-27(18(19(16)31-9)10-3-2-4-13(22)17(10)25)20(28)11-7-14(23)15(24)8-12(11)21(29)30/h2-4,7-8,18H,5-6H2,1H3,(H,29,30).
What are the key properties of 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid?
4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid has a molecular weight of 516.23 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[4-(2,3-dichlorophenyl)-2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzoic acid is sourced from PubChem (CID 42635239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).