methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate

C21H19ClF2N2O4S2 — CID 11591438

IUPACmethyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1ncc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H19ClF2N2O4S2/c1-13(19-12-25-20(31-19)9-10-21(27)30-2)26(18-11-15(23)5-8-17(18)24)32(28,29)16-6-3-14(22)4-7-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyWBKNYOKQOMAIER-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.14
Rot. Bonds8

About methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate

methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate (PubChem CID 11591438) has the molecular formula C21H19ClF2N2O4S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate
PubChem CID11591438
Molecular FormulaC21H19ClF2N2O4S2
Molecular Weight500.98 g/mol
Exact Mass500.04
IUPAC Namemethyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1ncc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H19ClF2N2O4S2/c1-13(19-12-25-20(31-19)9-10-21(27)30-2)26(18-11-15(23)5-8-17(18)24)32(28,29)16-6-3-14(22)4-7-16/h3-8,11-13H,9-10H2,1-2H3
InChIKeyWBKNYOKQOMAIER-UHFFFAOYSA-N
XLogP5.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate (CID 11591438) is methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate is COC(=O)CCc1ncc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate?
The InChIKey is WBKNYOKQOMAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O4S2/c1-13(19-12-25-20(31-19)9-10-21(27)30-2)26(18-11-15(23)5-8-17(18)24)32(28,29)16-6-3-14(22)4-7-16/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate?
methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate has a molecular weight of 500.98 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 11591438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).