[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C20H12ClFN2O3S2 — CID 4692630

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H12ClFN2O3S2/c21-17-13-3-1-2-4-15(13)29-18(17)19(26)27-9-16(25)24-20-23-14(10-28-20)11-5-7-12(22)8-6-11/h1-8,10H,9H2,(H,23,24,25)
InChIKeyFCTUCIIUWDTIEL-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.61
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4692630) has the molecular formula C20H12ClFN2O3S2 and a molecular weight of 446.91 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4692630
Molecular FormulaC20H12ClFN2O3S2
Molecular Weight446.91 g/mol
Exact Mass446.00
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2ccccc2c1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H12ClFN2O3S2/c21-17-13-3-1-2-4-15(13)29-18(17)19(26)27-9-16(25)24-20-23-14(10-28-20)11-5-7-12(22)8-6-11/h1-8,10H,9H2,(H,23,24,25)
InChIKeyFCTUCIIUWDTIEL-UHFFFAOYSA-N
XLogP5.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606412
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23987147
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503305
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate
CID 2409334
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2095406
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661242
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4692630) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FCTUCIIUWDTIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S2/c21-17-13-3-1-2-4-15(13)29-18(17)19(26)27-9-16(25)24-20-23-14(10-28-20)11-5-7-12(22)8-6-11/h1-8,10H,9H2,(H,23,24,25).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4692630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).