ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate

C20H19FN2O3S2 — CID 167476829

IUPACethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
SMILESCCOC(=O)c1ccc(NSc2cnc(-c3ccc(F)cc3)s2)c(OCC)c1
InChIInChI=1S/C20H19FN2O3S2/c1-3-25-17-11-14(20(24)26-4-2)7-10-16(17)23-28-18-12-22-19(27-18)13-5-8-15(21)9-6-13/h5-12,23H,3-4H2,1-2H3
InChIKeyLWNWWPVTZUEMIA-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.64
Rot. Bonds8

About ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate

ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate (PubChem CID 167476829) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
PubChem CID167476829
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Nameethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
SMILESCCOC(=O)c1ccc(NSc2cnc(-c3ccc(F)cc3)s2)c(OCC)c1
InChIInChI=1S/C20H19FN2O3S2/c1-3-25-17-11-14(20(24)26-4-2)7-10-16(17)23-28-18-12-22-19(27-18)13-5-8-15(21)9-6-13/h5-12,23H,3-4H2,1-2H3
InChIKeyLWNWWPVTZUEMIA-UHFFFAOYSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-N,3-dimethoxybenzamide
CID 167476472
methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
CID 167475863
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
CID 167476363
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
ethyl 1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171819
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate?
The IUPAC name of ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate (CID 167476829) is ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate.
What is the SMILES notation for ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate?
The canonical SMILES for ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate is CCOC(=O)c1ccc(NSc2cnc(-c3ccc(F)cc3)s2)c(OCC)c1.
What is the InChIKey of ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate?
The InChIKey is LWNWWPVTZUEMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-3-25-17-11-14(20(24)26-4-2)7-10-16(17)23-28-18-12-22-19(27-18)13-5-8-15(21)9-6-13/h5-12,23H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate?
ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate is sourced from PubChem (CID 167476829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).