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

C16H11FN2O2S2 — CID 167475840

IUPAC2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
SMILESO=C(O)c1ccccc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H11FN2O2S2/c17-11-7-5-10(6-8-11)15-18-9-14(22-15)23-19-13-4-2-1-3-12(13)16(20)21/h1-9,19H,(H,20,21)
InChIKeyUJKHYQWYMFWIFN-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.77
Rot. Bonds5

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

2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid (PubChem CID 167475840) has the molecular formula C16H11FN2O2S2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
PubChem CID167475840
Molecular FormulaC16H11FN2O2S2
Molecular Weight346.41 g/mol
Exact Mass346.02
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
SMILESO=C(O)c1ccccc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H11FN2O2S2/c17-11-7-5-10(6-8-11)15-18-9-14(22-15)23-19-13-4-2-1-3-12(13)16(20)21/h1-9,19H,(H,20,21)
InChIKeyUJKHYQWYMFWIFN-UHFFFAOYSA-N
XLogP4.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
CID 167475530
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-N,3-dimethoxybenzamide
CID 167476472
ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
CID 167476829
methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
CID 167475863
N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
CID 167476363
2-fluoro-N'-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonyl]benzohydrazide
CID 166380102
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
4-fluoro-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 142384374
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 115544478

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid (CID 167475840) is 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid is O=C(O)c1ccccc1NSc1cnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid?
The InChIKey is UJKHYQWYMFWIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2S2/c17-11-7-5-10(6-8-11)15-18-9-14(22-15)23-19-13-4-2-1-3-12(13)16(20)21/h1-9,19H,(H,20,21).
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid?
2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).