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

C12H13F3N2O3S2 — CID 155231047

IUPACN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1
InChIInChI=1S/C12H13F3N2O3S2/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyDQUJXUKBWLOPAA-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.14
Rot. Bonds8

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

N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155231047) has the molecular formula C12H13F3N2O3S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155231047
Molecular FormulaC12H13F3N2O3S2
Molecular Weight354.38 g/mol
Exact Mass354.03
IUPAC NameN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1
InChIInChI=1S/C12H13F3N2O3S2/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyDQUJXUKBWLOPAA-UHFFFAOYSA-N
XLogP3.14
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.14
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

(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 151324261
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
CID 155226654
N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231045
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
CID 151743691
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 151726081
(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
CID 155226621
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
(E)-N-(cyclopropylmethoxy)-1-(3-propan-2-ylthiophen-2-yl)methanimine
CID 90076419
(Z)-N-methoxy-2-[2-[(S)-3,4,4-trifluorobut-3-enylsulfinyl]-1,3-thiazol-5-yl]ethanimine
CID 155226655
N-(cyclopropylmethoxy)-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanimine;oxalic acid
CID 158948725
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 150679709
4-chloro-2-(cyclopropylmethoxyiminomethyl)phenol
CID 136832239

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (CID 155231047) is N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is O=S(=O)(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1.
What is the InChIKey of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is DQUJXUKBWLOPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S2/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2.
What are the key properties of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 354.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155231047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).