[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C22H21ClN2O5S2 — CID 16595708

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H21ClN2O5S2/c23-17-6-8-19(9-7-17)29-14-21-24-18(15-31-21)13-30-22(26)16-4-3-5-20(12-16)32(27,28)25-10-1-2-11-25/h3-9,12,15H,1-2,10-11,13-14H2
InChIKeyKYFFGQCHRZOAKE-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.52
Rot. Bonds8

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16595708) has the molecular formula C22H21ClN2O5S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16595708
Molecular FormulaC22H21ClN2O5S2
Molecular Weight493.01 g/mol
Exact Mass492.06
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H21ClN2O5S2/c23-17-6-8-19(9-7-17)29-14-21-24-18(15-31-21)13-30-22(26)16-4-3-5-20(12-16)32(27,28)25-10-1-2-11-25/h3-9,12,15H,1-2,10-11,13-14H2
InChIKeyKYFFGQCHRZOAKE-UHFFFAOYSA-N
XLogP4.52
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55989056
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
2-[(4-fluorophenoxy)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 24671851
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 16601206
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-amino-3-nitrobenzoate
CID 16797411
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 16595708) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1csc(COc2ccc(Cl)cc2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KYFFGQCHRZOAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S2/c23-17-6-8-19(9-7-17)29-14-21-24-18(15-31-21)13-30-22(26)16-4-3-5-20(12-16)32(27,28)25-10-1-2-11-25/h3-9,12,15H,1-2,10-11,13-14H2.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 493.01 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16595708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).