1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine

C12H13F3N2O3S2 — CID 151743691

IUPAC1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
SMILESCON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C12H13F3N2O3S2/c1-20-16-6-9-10(7-2-3-7)17-12(21-9)22(18,19)5-4-8(13)11(14)15/h6-7H,2-5H2,1H3
InChIKeyRNBMTAPLGSSOCX-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine

1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine (PubChem CID 151743691) has the molecular formula C12H13F3N2O3S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
PubChem CID151743691
Molecular FormulaC12H13F3N2O3S2
Molecular Weight354.38 g/mol
Exact Mass354.03
IUPAC Name1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
SMILESCON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1C1CC1
InChIInChI=1S/C12H13F3N2O3S2/c1-20-16-6-9-10(7-2-3-7)17-12(21-9)22(18,19)5-4-8(13)11(14)15/h6-7H,2-5H2,1H3
InChIKeyRNBMTAPLGSSOCX-UHFFFAOYSA-N
XLogP3.24
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 151920097
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 150679709
N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 155231047
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226694
5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
CID 151478182
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
CID 155226907
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
CID 155231145
(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
CID 155226621
(E)-3-[4-cyclopropyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82437516
(Z)-N-methoxy-2-[2-[(S)-3,4,4-trifluorobut-3-enylsulfinyl]-1,3-thiazol-5-yl]ethanimine
CID 155226655
4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 79858130
(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 151324261

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine?
The IUPAC name of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine (CID 151743691) is 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine.
What is the SMILES notation for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine?
The canonical SMILES for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine is CON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1C1CC1.
What is the InChIKey of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine?
The InChIKey is RNBMTAPLGSSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S2/c1-20-16-6-9-10(7-2-3-7)17-12(21-9)22(18,19)5-4-8(13)11(14)15/h6-7H,2-5H2,1H3.
What are the key properties of 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine?
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine has a molecular weight of 354.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine is sourced from PubChem (CID 151743691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).