(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C17H20N2O4S2 — CID 18165731

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cs1
InChIInChI=1S/C17H20N2O4S2/c1-2-16-18-14(12-24-16)11-23-17(20)13-6-5-7-15(10-13)25(21,22)19-8-3-4-9-19/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyDEVPQRRRWFAZIT-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.85
Rot. Bonds6

About (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 18165731) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID18165731
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cs1
InChIInChI=1S/C17H20N2O4S2/c1-2-16-18-14(12-24-16)11-23-17(20)13-6-5-7-15(10-13)25(21,22)19-8-3-4-9-19/h5-7,10,12H,2-4,8-9,11H2,1H3
InChIKeyDEVPQRRRWFAZIT-UHFFFAOYSA-N
XLogP2.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595708
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477056
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4885543
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55404353
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
CID 60568114
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 18165731) is (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is CCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DEVPQRRRWFAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-2-16-18-14(12-24-16)11-23-17(20)13-6-5-7-15(10-13)25(21,22)19-8-3-4-9-19/h5-7,10,12H,2-4,8-9,11H2,1H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 380.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 18165731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).