1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

C21H20ClF2N3O4S2 — CID 16924783

IUPAC1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H20ClF2N3O4S2/c1-31-10-9-26-19-16(24)11-14(23)12-18(19)32-21(26)25-20(28)17-3-2-8-27(17)33(29,30)15-6-4-13(22)5-7-15/h4-7,11-12,17H,2-3,8-10H2,1H3/b25-21-
InChIKeyOEARLEDAFYMZFR-DAFNUICNSA-N
MW515.99 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (PubChem CID 16924783) has the molecular formula C21H20ClF2N3O4S2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
PubChem CID16924783
Molecular FormulaC21H20ClF2N3O4S2
Molecular Weight515.99 g/mol
Exact Mass515.06
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H20ClF2N3O4S2/c1-31-10-9-26-19-16(24)11-14(23)12-18(19)32-21(26)25-20(28)17-3-2-8-27(17)33(29,30)15-6-4-13(22)5-7-15/h4-7,11-12,17H,2-3,8-10H2,1H3/b25-21-
InChIKeyOEARLEDAFYMZFR-DAFNUICNSA-N
XLogP3.56
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (CID 16924783) is 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is COCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The InChIKey is OEARLEDAFYMZFR-DAFNUICNSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4S2/c1-31-10-9-26-19-16(24)11-14(23)12-18(19)32-21(26)25-20(28)17-3-2-8-27(17)33(29,30)15-6-4-13(22)5-7-15/h4-7,11-12,17H,2-3,8-10H2,1H3/b25-21-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).