ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C17H19FN2O3S2 — CID 41086947

IUPACethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C
InChIInChI=1S/C17H19FN2O3S2/c1-3-23-16(22)15-11(2)19-17(25-15)20-14(21)5-4-10-24-13-8-6-12(18)7-9-13/h6-9H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyUEDMBOXQJVKFCU-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.28
Rot. Bonds8

About ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 41086947) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID41086947
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C
InChIInChI=1S/C17H19FN2O3S2/c1-3-23-16(22)15-11(2)19-17(25-15)20-14(21)5-4-10-24-13-8-6-12(18)7-9-13/h6-9H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyUEDMBOXQJVKFCU-UHFFFAOYSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271730
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35271468
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 2-[[3,3-bis(4-fluorophenyl)-2,2-dimethylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59232871
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729706
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 41086947) is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UEDMBOXQJVKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-3-23-16(22)15-11(2)19-17(25-15)20-14(21)5-4-10-24-13-8-6-12(18)7-9-13/h6-9H,3-5,10H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41086947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).