2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid

C25H20N2O3S — CID 170715918

IUPAC2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20N2O3S/c1-17-12-14-20(15-13-17)27(16-21(28)29)25(30)24-26-22(18-8-4-2-5-9-18)23(31-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,28,29)
InChIKeyXKXDCRXSBBXLAE-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.52
Rot. Bonds6

About 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid

2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid (PubChem CID 170715918) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid
PubChem CID170715918
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20N2O3S/c1-17-12-14-20(15-13-17)27(16-21(28)29)25(30)24-26-22(18-8-4-2-5-9-18)23(31-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,28,29)
InChIKeyXKXDCRXSBBXLAE-UHFFFAOYSA-N
XLogP5.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid (CID 170715918) is 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid?
The InChIKey is XKXDCRXSBBXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-17-12-14-20(15-13-17)27(16-21(28)29)25(30)24-26-22(18-8-4-2-5-9-18)23(31-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,28,29).
What are the key properties of 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid?
2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid has a molecular weight of 428.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4,5-diphenyl-1,3-thiazole-2-carbonyl)-4-methylanilino)acetic acid is sourced from PubChem (CID 170715918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).