4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C17H13FN2O5S2 — CID 167475320

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN2O5S2/c1-25-14-8-11(17(21)22)4-7-13(14)20-27(23,24)15-9-26-16(19-15)10-2-5-12(18)6-3-10/h2-9,20H,1H3,(H,21,22)
InChIKeyJEAGNIQBFWWBPZ-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.46
Rot. Bonds6

About 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167475320) has the molecular formula C17H13FN2O5S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167475320
Molecular FormulaC17H13FN2O5S2
Molecular Weight408.43 g/mol
Exact Mass408.02
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13FN2O5S2/c1-25-14-8-11(17(21)22)4-7-13(14)20-27(23,24)15-9-26-16(19-15)10-2-5-12(18)6-3-10/h2-9,20H,1H3,(H,21,22)
InChIKeyJEAGNIQBFWWBPZ-UHFFFAOYSA-N
XLogP3.46
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US12384753, Example 511
CID 167475323
US12384753, Example 551
CID 167475332
US12384753, Example 712
CID 167475364
US12384753, Example 48
CID 167475365
US12384753, Example 593
CID 167475371
US12384753, Example 786
CID 167475373
US12384753, Example 715
CID 167475376
US12384753, Example 602
CID 167475384
US12384753, Example 573
CID 167475387
US12384753, Example 398
CID 167475419
US12384753, Example 527
CID 167475426
US12384753, Example 813
CID 167475428

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 167475320) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is JEAGNIQBFWWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5S2/c1-25-14-8-11(17(21)22)4-7-13(14)20-27(23,24)15-9-26-16(19-15)10-2-5-12(18)6-3-10/h2-9,20H,1H3,(H,21,22).
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 408.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167475320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).