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

C17H12FN3O4S — CID 25220623

IUPAC4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H12FN3O4S/c18-12-3-1-2-4-13(12)19-15(22)16-21-20-14(26-16)9-25-11-7-5-10(6-8-11)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKeyLBQVXFAEOQZJRZ-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.21
Rot. Bonds6

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

4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid (PubChem CID 25220623) has the molecular formula C17H12FN3O4S and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid
PubChem CID25220623
Molecular FormulaC17H12FN3O4S
Molecular Weight373.37 g/mol
Exact Mass373.05
IUPAC Name4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H12FN3O4S/c18-12-3-1-2-4-13(12)19-15(22)16-21-20-14(26-16)9-25-11-7-5-10(6-8-11)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKeyLBQVXFAEOQZJRZ-UHFFFAOYSA-N
XLogP3.21
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-5-[[4-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92879943
5-[[4-(2-methoxyethylcarbamoyl)phenoxy]methyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376724
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
5-[(4-chlorophenoxy)methyl]-N-[4-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332552
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332586
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376660
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376669
5-[(4-chlorophenoxy)methyl]-N-[3-(3-phenylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332189
N-(2-fluorophenyl)-4-phenoxybenzamide
CID 7915018
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methoxypropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332454

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid (CID 25220623) is 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1.
What is the InChIKey of 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid?
The InChIKey is LBQVXFAEOQZJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4S/c18-12-3-1-2-4-13(12)19-15(22)16-21-20-14(26-16)9-25-11-7-5-10(6-8-11)17(23)24/h1-8H,9H2,(H,19,22)(H,23,24).
What are the key properties of 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid?
4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 25220623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).