4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H18N4O3S — CID 162757327

IUPAC4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18N4O3S/c1-14-21(31-20(26-14)13-24-22(28)19-6-3-11-25-27-19)18-5-2-4-17(12-18)15-7-9-16(10-8-15)23(29)30/h2-12H,13H2,1H3,(H,24,28)(H,29,30)
InChIKeyQJYPODQHGZPLDX-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.20
Rot. Bonds6

About 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757327) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757327
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H18N4O3S/c1-14-21(31-20(26-14)13-24-22(28)19-6-3-11-25-27-19)18-5-2-4-17(12-18)15-7-9-16(10-8-15)23(29)30/h2-12H,13H2,1H3,(H,24,28)(H,29,30)
InChIKeyQJYPODQHGZPLDX-UHFFFAOYSA-N
XLogP4.20
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzoic acid
CID 69643233
US8785489, 4-{[({4-[1-(4-fluoro-3-methylbenzyl)-1H-pyrazol-4-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 86766618
US20230348450, Example 60
CID 162757031
US20230348450, Example 153
CID 162757218
3-(4-Piperidin-4-ylphenyl)-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]benzoic acid
CID 135357079
US20230348450, Example 148
CID 162757048
US20230348450, Example 277
CID 162757069
US20230348450, Example 287
CID 162757195
4-[1-(4-Methyl-6-phenylsulfanyl-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162671399
US20230348450, Example 62
CID 162757110
4-[4-(4-Fluoro-3-methylphenyl)-5-(pyridin-4-yl)-1,3-thiazol-2-yl]benzoic acid
CID 53426478
5-[3-({[(4-Ethyl-1,3-thiazol-2-yl)methyl]amino}carbonyl)-5-fluorophenyl]-2-pyridinecarboxylic acid
CID 170511667

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757327) is 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is QJYPODQHGZPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-14-21(31-20(26-14)13-24-22(28)19-6-3-11-25-27-19)18-5-2-4-17(12-18)15-7-9-16(10-8-15)23(29)30/h2-12H,13H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 430.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-[(pyridazine-3-carbonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).