[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

C17H17N3O4S2 — CID 71809434

IUPAC[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C17H17N3O4S2/c1-12-15(25-17(18-12)19-6-2-3-7-19)16(21)20-9-14(10-20)26(22,23)11-13-5-4-8-24-13/h2-8,14H,9-11H2,1H3
InChIKeyYZCDVASTDMQTNF-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.27
Rot. Bonds5

About [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (PubChem CID 71809434) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
PubChem CID71809434
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C17H17N3O4S2/c1-12-15(25-17(18-12)19-6-2-3-7-19)16(21)20-9-14(10-20)26(22,23)11-13-5-4-8-24-13/h2-8,14H,9-11H2,1H3
InChIKeyYZCDVASTDMQTNF-UHFFFAOYSA-N
XLogP2.27
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)-morpholin-4-ylmethanone
CID 20889810
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91814760
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430
3-(furan-2-ylmethylsulfonyl)-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 90594704
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 90594651
N-(3,4-dimethylphenyl)-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594701
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 71809429
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
CID 42571680
(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 71809390

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (CID 71809434) is [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-n2cccc2)sc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is YZCDVASTDMQTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-12-15(25-17(18-12)19-6-2-3-7-19)16(21)20-9-14(10-20)26(22,23)11-13-5-4-8-24-13/h2-8,14H,9-11H2,1H3.
What are the key properties of [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 391.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 71809434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).