4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid

C23H17FN2O5S2 — CID 175564373

IUPAC4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)ccc1N(c1cnc(-c2ccc(F)cc2)s1)S(=O)O
InChIInChI=1S/C23H17FN2O5S2/c1-31-20-12-17(14-2-4-16(5-3-14)23(27)28)8-11-19(20)26(33(29)30)21-13-25-22(32-21)15-6-9-18(24)10-7-15/h2-13H,1H3,(H,27,28)(H,29,30)
InChIKeyDKATVXNNVICUFZ-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.60
Rot. Bonds7

About 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid

4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid (PubChem CID 175564373) has the molecular formula C23H17FN2O5S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
PubChem CID175564373
Molecular FormulaC23H17FN2O5S2
Molecular Weight484.53 g/mol
Exact Mass484.06
IUPAC Name4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
SMILESCOc1cc(-c2ccc(C(=O)O)cc2)ccc1N(c1cnc(-c2ccc(F)cc2)s1)S(=O)O
InChIInChI=1S/C23H17FN2O5S2/c1-31-20-12-17(14-2-4-16(5-3-14)23(27)28)8-11-19(20)26(33(29)30)21-13-25-22(32-21)15-6-9-18(24)10-7-15/h2-13H,1H3,(H,27,28)(H,29,30)
InChIKeyDKATVXNNVICUFZ-UHFFFAOYSA-N
XLogP5.60
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid (CID 175564373) is 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid is COc1cc(-c2ccc(C(=O)O)cc2)ccc1N(c1cnc(-c2ccc(F)cc2)s1)S(=O)O.
What is the InChIKey of 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid?
The InChIKey is DKATVXNNVICUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S2/c1-31-20-12-17(14-2-4-16(5-3-14)23(27)28)8-11-19(20)26(33(29)30)21-13-25-22(32-21)15-6-9-18(24)10-7-15/h2-13H,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid?
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid has a molecular weight of 484.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid is sourced from PubChem (CID 175564373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).