2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid

C27H18N2O3S — CID 3228346

IUPAC2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C27H18N2O3S/c30-25(22-13-5-3-11-19(22)20-12-4-6-14-23(20)26(31)32)29-27-28-24(16-33-27)21-15-7-9-17-8-1-2-10-18(17)21/h1-16H,(H,31,32)(H,28,29,30)
InChIKeyICIKIDDBXIYFGQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP6.58
Rot. Bonds5

About 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid

2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid (PubChem CID 3228346) has the molecular formula C27H18N2O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
PubChem CID3228346
Molecular FormulaC27H18N2O3S
Molecular Weight450.52 g/mol
Exact Mass450.10
IUPAC Name2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C27H18N2O3S/c30-25(22-13-5-3-11-19(22)20-12-4-6-14-23(20)26(31)32)29-27-28-24(16-33-27)21-15-7-9-17-8-1-2-10-18(17)21/h1-16H,(H,31,32)(H,28,29,30)
InChIKeyICIKIDDBXIYFGQ-UHFFFAOYSA-N
XLogP6.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
4-fluoro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
CID 694785
N'-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzohydrazide
CID 21240087
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
2-(4-ethylphenyl)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3828512
3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3497101
2-naphthalen-1-yloxy-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetamide
CID 4038077
trans-(1S,2S)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 1220752
2-(4-ethoxyphenyl)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4649173
2-acetamido-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
CID 71904435
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-4-phenylsulfanylbutanamide
CID 4038932
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5083822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid (CID 3228346) is 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid?
The InChIKey is ICIKIDDBXIYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3S/c30-25(22-13-5-3-11-19(22)20-12-4-6-14-23(20)26(31)32)29-27-28-24(16-33-27)21-15-7-9-17-8-1-2-10-18(17)21/h1-16H,(H,31,32)(H,28,29,30).
What are the key properties of 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid?
2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid has a molecular weight of 450.52 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 3228346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).