4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid

C54H36Cl4N4O7S2 — CID 159974117

IUPAC4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)O)cc1.O=C(NCCc1cccnc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C30H21Cl2N3O3S.C24H15Cl2NO4S/c31-25-10-8-21(15-26(25)32)27-17-39-29(35-27)22-7-9-23(24(14-22)30(37)38)19-3-5-20(6-4-19)28(36)34-13-11-18-2-1-12-33-16-18;1-31-24(30)18-10-16(6-8-17(18)13-2-4-14(5-3-13)23(28)29)22-27-21(12-32-22)15-7-9-19(25)20(26)11-15/h1-10,12,14-17H,11,13H2,(H,34,36)(H,37,38);2-12H,1H3,(H,28,29)
InChIKeyOEXVPQLKDYTNDU-UHFFFAOYSA-N
MW1058.85 g/mol
LogP14.45
Rot. Bonds13

About 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid

4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid (PubChem CID 159974117) has the molecular formula C54H36Cl4N4O7S2 and a molecular weight of 1058.85 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid
PubChem CID159974117
Molecular FormulaC54H36Cl4N4O7S2
Molecular Weight1058.85 g/mol
Exact Mass1056.08
IUPAC Name4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)O)cc1.O=C(NCCc1cccnc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C30H21Cl2N3O3S.C24H15Cl2NO4S/c31-25-10-8-21(15-26(25)32)27-17-39-29(35-27)22-7-9-23(24(14-22)30(37)38)19-3-5-20(6-4-19)28(36)34-13-11-18-2-1-12-33-16-18;1-31-24(30)18-10-16(6-8-17(18)13-2-4-14(5-3-13)23(28)29)22-27-21(12-32-22)15-7-9-19(25)20(26)11-15/h1-10,12,14-17H,11,13H2,(H,34,36)(H,37,38);2-12H,1H3,(H,28,29)
InChIKeyOEXVPQLKDYTNDU-UHFFFAOYSA-N
XLogP14.45
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.85
LogP ≤ 514.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid with MolForge

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Related Compounds

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2-methylpyrazol-3-yl)methylcarbamoyl]phenyl]benzoic acid
CID 71534656
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 161031549
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 158579784
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 159478039
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl] hydrogen carbonate
CID 118451009
[5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]phenyl] hydrogen carbonate
CID 118451051
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid (CID 159974117) is 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid is COC(=O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(C(=O)O)cc1.O=C(NCCc1cccnc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid?
The InChIKey is OEXVPQLKDYTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O3S.C24H15Cl2NO4S/c31-25-10-8-21(15-26(25)32)27-17-39-29(35-27)22-7-9-23(24(14-22)30(37)38)19-3-5-20(6-4-19)28(36)34-13-11-18-2-1-12-33-16-18;1-31-24(30)18-10-16(6-8-17(18)13-2-4-14(5-3-13)23(28)29)22-27-21(12-32-22)15-7-9-19(25)20(26)11-15/h1-10,12,14-17H,11,13H2,(H,34,36)(H,37,38);2-12H,1H3,(H,28,29).
What are the key properties of 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid?
4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid has a molecular weight of 1058.85 g/mol, XLogP of 14.45, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-methoxycarbonylphenyl]benzoic acid;5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 159974117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).