4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid

C33H24N2O3S — CID 176773308

IUPAC4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3snc(Cc4ccc5ccccc5c4)c23)cc1
InChIInChI=1S/C33H24N2O3S/c36-32(34-20-21-10-14-25(15-11-21)33(37)38)28-18-27(23-6-2-1-3-7-23)19-30-31(28)29(35-39-30)17-22-12-13-24-8-4-5-9-26(24)16-22/h1-16,18-19H,17,20H2,(H,34,36)(H,37,38)
InChIKeyHJNOEOHWCKMTPM-UHFFFAOYSA-N
MW528.63 g/mol
LogP7.34
Rot. Bonds7

About 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773308) has the molecular formula C33H24N2O3S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176773308
Molecular FormulaC33H24N2O3S
Molecular Weight528.63 g/mol
Exact Mass528.15
IUPAC Name4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3snc(Cc4ccc5ccccc5c4)c23)cc1
InChIInChI=1S/C33H24N2O3S/c36-32(34-20-21-10-14-25(15-11-21)33(37)38)28-18-27(23-6-2-1-3-7-23)19-30-31(28)29(35-39-30)17-22-12-13-24-8-4-5-9-26(24)16-22/h1-16,18-19H,17,20H2,(H,34,36)(H,37,38)
InChIKeyHJNOEOHWCKMTPM-UHFFFAOYSA-N
XLogP7.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772158
4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772622
4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid
CID 176772003
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176772050
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid
CID 176771943
4-[[[2-(naphthalene-2-carbonylamino)benzoyl]amino]methyl]benzoic acid
CID 90656007
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-ylpyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176771481
4-[[[3-[(1R)-1-naphthalen-2-ylethyl]-6-phenyltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176773081
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772710
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid (CID 176773308) is 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3snc(Cc4ccc5ccccc5c4)c23)cc1.
What is the InChIKey of 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HJNOEOHWCKMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O3S/c36-32(34-20-21-10-14-25(15-11-21)33(37)38)28-18-27(23-6-2-1-3-7-23)19-30-31(28)29(35-39-30)17-22-12-13-24-8-4-5-9-26(24)16-22/h1-16,18-19H,17,20H2,(H,34,36)(H,37,38).
What are the key properties of 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 528.63 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).