ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate

C20H19FN2O3S2 — CID 41271750

IUPACethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H19FN2O3S2/c1-2-26-19(25)13-5-10-16-17(12-13)28-20(22-16)23-18(24)4-3-11-27-15-8-6-14(21)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,22,23,24)
InChIKeySRHUTTXZYJQTAC-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.12
Rot. Bonds8

About ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 41271750) has the molecular formula C20H19FN2O3S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID41271750
Molecular FormulaC20H19FN2O3S2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C20H19FN2O3S2/c1-2-26-19(25)13-5-10-16-17(12-13)28-20(22-16)23-18(24)4-3-11-27-15-8-6-14(21)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,22,23,24)
InChIKeySRHUTTXZYJQTAC-UHFFFAOYSA-N
XLogP5.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.12
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-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate (CID 41271750) is ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCCSc3ccc(F)cc3)sc2c1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SRHUTTXZYJQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S2/c1-2-26-19(25)13-5-10-16-17(12-13)28-20(22-16)23-18(24)4-3-11-27-15-8-6-14(21)7-9-15/h5-10,12H,2-4,11H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 5.12, 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]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).