[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone

C18H18N2O2S2 — CID 166188462

IUPAC[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1O
InChIInChI=1S/C18H18N2O2S2/c1-2-11-9-20(10-13(11)21)18(22)16-8-7-15(23-16)17-19-12-5-3-4-6-14(12)24-17/h3-8,11,13,21H,2,9-10H2,1H3
InChIKeyAOIYDSPFZRSQIX-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.87
Rot. Bonds3

About [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone (PubChem CID 166188462) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
PubChem CID166188462
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1O
InChIInChI=1S/C18H18N2O2S2/c1-2-11-9-20(10-13(11)21)18(22)16-8-7-15(23-16)17-19-12-5-3-4-6-14(12)24-17/h3-8,11,13,21H,2,9-10H2,1H3
InChIKeyAOIYDSPFZRSQIX-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370374
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 3986504
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55886502
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 31187508
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone (CID 166188462) is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone is CCC1CN(C(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1O.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is AOIYDSPFZRSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-2-11-9-20(10-13(11)21)18(22)16-8-7-15(23-16)17-19-12-5-3-4-6-14(12)24-17/h3-8,11,13,21H,2,9-10H2,1H3.
What are the key properties of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone?
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 166188462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).