4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid

C30H23N3O5S — CID 59994257

IUPAC4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2nnc(-c3cccc(Oc4ccccc4)c3)s2)cc1
InChIInChI=1S/C30H23N3O5S/c34-28(35)22-13-9-20(10-14-22)18-33(19-21-11-15-23(16-12-21)29(36)37)30-32-31-27(39-30)24-5-4-8-26(17-24)38-25-6-2-1-3-7-25/h1-17H,18-19H2,(H,34,35)(H,36,37)
InChIKeyMICWBRCBVILLME-UHFFFAOYSA-N
MW537.60 g/mol
LogP6.60
Rot. Bonds10

About 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid

4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (PubChem CID 59994257) has the molecular formula C30H23N3O5S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
PubChem CID59994257
Molecular FormulaC30H23N3O5S
Molecular Weight537.60 g/mol
Exact Mass537.14
IUPAC Name4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2nnc(-c3cccc(Oc4ccccc4)c3)s2)cc1
InChIInChI=1S/C30H23N3O5S/c34-28(35)22-13-9-20(10-14-22)18-33(19-21-11-15-23(16-12-21)29(36)37)30-32-31-27(39-30)24-5-4-8-26(17-24)38-25-6-2-1-3-7-25/h1-17H,18-19H2,(H,34,35)(H,36,37)
InChIKeyMICWBRCBVILLME-UHFFFAOYSA-N
XLogP6.60
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid (CID 59994257) is 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2nnc(-c3cccc(Oc4ccccc4)c3)s2)cc1.
What is the InChIKey of 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
The InChIKey is MICWBRCBVILLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5S/c34-28(35)22-13-9-20(10-14-22)18-33(19-21-11-15-23(16-12-21)29(36)37)30-32-31-27(39-30)24-5-4-8-26(17-24)38-25-6-2-1-3-7-25/h1-17H,18-19H2,(H,34,35)(H,36,37).
What are the key properties of 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid?
4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid has a molecular weight of 537.60 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-carboxyphenyl)methyl-[5-(3-phenoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 59994257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).