[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone

C19H18N2O3S — CID 135503693

IUPAC[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(O)c(-c2nc3ccc(C(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C19H18N2O3S/c1-24-13-5-7-16(22)14(11-13)18-20-15-6-4-12(10-17(15)25-18)19(23)21-8-2-3-9-21/h4-7,10-11,22H,2-3,8-9H2,1H3
InChIKeyVBBWKYLSSCCUFR-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.91
Rot. Bonds3

About [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone

[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135503693) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID135503693
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(O)c(-c2nc3ccc(C(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C19H18N2O3S/c1-24-13-5-7-16(22)14(11-13)18-20-15-6-4-12(10-17(15)25-18)19(23)21-8-2-3-9-21/h4-7,10-11,22H,2-3,8-9H2,1H3
InChIKeyVBBWKYLSSCCUFR-UHFFFAOYSA-N
XLogP3.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-bromo-2-hydroxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 135787890
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
(2-methoxy-1,3-benzothiazol-6-yl)-morpholin-4-ylmethanone
CID 177077642
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate
CID 135302389
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94858021
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone (CID 135503693) is [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone is COc1ccc(O)c(-c2nc3ccc(C(=O)N4CCCC4)cc3s2)c1.
What is the InChIKey of [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VBBWKYLSSCCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-13-5-7-16(22)14(11-13)18-20-15-6-4-12(10-17(15)25-18)19(23)21-8-2-3-9-21/h4-7,10-11,22H,2-3,8-9H2,1H3.
What are the key properties of [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone?
[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 354.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135503693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).