(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one

C16H18N4O3S2 — CID 172946792

IUPAC(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Cc2ncns2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-25(22,23)13-6-4-12(5-7-13)16(19-20-8-2-3-9-20)14(21)10-15-17-11-18-24-15/h4-7,11H,2-3,8-10H2,1H3/b19-16+
InChIKeyNWRNPWDUTBDWIY-KNTRCKAVSA-N
MW378.48 g/mol
LogP1.55
Rot. Bonds6

About (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one

(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one (PubChem CID 172946792) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
PubChem CID172946792
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Cc2ncns2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-25(22,23)13-6-4-12(5-7-13)16(19-20-8-2-3-9-20)14(21)10-15-17-11-18-24-15/h4-7,11H,2-3,8-10H2,1H3/b19-16+
InChIKeyNWRNPWDUTBDWIY-KNTRCKAVSA-N
XLogP1.55
TPSA92.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-3-(5-fluoro-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)-1-morpholin-4-yliminopropan-2-one
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CID 24999886
4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
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(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one
CID 172984641
2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
CID 75075997
methyl (2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetate
CID 59285061
(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetamide
CID 89149991
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123886
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 58328492

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one?
The IUPAC name of (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one (CID 172946792) is (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one.
What is the SMILES notation for (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one?
The canonical SMILES for (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one is CS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Cc2ncns2)cc1.
What is the InChIKey of (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one?
The InChIKey is NWRNPWDUTBDWIY-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-25(22,23)13-6-4-12(5-7-13)16(19-20-8-2-3-9-20)14(21)10-15-17-11-18-24-15/h4-7,11H,2-3,8-10H2,1H3/b19-16+.
What are the key properties of (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one?
(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one has a molecular weight of 378.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one is sourced from PubChem (CID 172946792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).