2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

C17H13N3O4S — CID 1150756

IUPAC2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyXJVCXRXJBGXSSE-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.16
Rot. Bonds5

About 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 1150756) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
PubChem CID1150756
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChIKeyXJVCXRXJBGXSSE-UHFFFAOYSA-N
XLogP3.16
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 1150756) is 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is COc1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is XJVCXRXJBGXSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 355.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 1150756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).