1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H18N2O4S2 — CID 2364927

IUPAC1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O4S2/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyRRDQHFRGODCRDO-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.44
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate

1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2364927) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2364927
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O4S2/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyRRDQHFRGODCRDO-UHFFFAOYSA-N
XLogP3.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338024
4-(Diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester
CID 2353548
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
4-[3-[5-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 2401066
3-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 2545651
1,3-Benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2997545
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567
3-(4-Benzothiazol-2-yl-piperazine-1-sulfonyl)-benzoic acid methyl ester
CID 646340

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2364927) is 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is RRDQHFRGODCRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-19(25-13-18-20-16-8-1-2-9-17(16)26-18)14-6-5-7-15(12-14)27(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 402.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2364927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).