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

C16H18N2O4S2 — CID 2529544

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C16H18N2O4S2/c1-12-17-14(11-23-12)10-22-16(19)13-4-6-15(7-5-13)24(20,21)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUEUYFDQNOUBXPR-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.59
Rot. Bonds5

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

(2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2529544) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2529544
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C16H18N2O4S2/c1-12-17-14(11-23-12)10-22-16(19)13-4-6-15(7-5-13)24(20,21)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3
InChIKeyUEUYFDQNOUBXPR-UHFFFAOYSA-N
XLogP2.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
Ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate
CID 2105719
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2111702
(2-Methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2440566
6-(((4-methylthiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 18574025
6-(((4-methylthiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(morpholinosulfonyl)benzoate
CID 18574027
Methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 12991953
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2386613
Methyl 4-((4-(((4-methylthiazol-2-yl)thio)methyl)piperidin-1-yl)sulfonyl)benzoate
CID 71800829
(2-Methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2499484
(2-Methyl-1,3-thiazol-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506202
(2-Methyl-1,3-thiazol-4-yl)methyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550268

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2529544) is (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UEUYFDQNOUBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-12-17-14(11-23-12)10-22-16(19)13-4-6-15(7-5-13)24(20,21)18-8-2-3-9-18/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 366.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2529544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).