(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C21H19ClN2O4S2 — CID 24677878

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4S2/c22-16-8-10-18(11-9-16)30(26,27)24-12-4-7-19(24)21(25)28-13-17-14-29-20(23-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2/t19-/m0/s1
InChIKeyRQQSBRYWCZQMGY-IBGZPJMESA-N
MW462.98 g/mol
LogP4.36
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 24677878) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID24677878
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4S2/c22-16-8-10-18(11-9-16)30(26,27)24-12-4-7-19(24)21(25)28-13-17-14-29-20(23-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2/t19-/m0/s1
InChIKeyRQQSBRYWCZQMGY-IBGZPJMESA-N
XLogP4.36
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42989680
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1-(benzenesulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554371
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 45352389
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831240
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
1-(4-ethoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554424
pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 95899739
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 24677878) is (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1csc(-c2ccccc2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RQQSBRYWCZQMGY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c22-16-8-10-18(11-9-16)30(26,27)24-12-4-7-19(24)21(25)28-13-17-14-29-20(23-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2/t19-/m0/s1.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 462.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 24677878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).