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

C12H13F3N2O2S2 — CID 155231045

IUPACN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1
InChIInChI=1S/C12H13F3N2O2S2/c13-10(11(14)15)3-4-21(18)12-16-5-9(20-12)6-17-19-7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyDVELLZDLQHCXRF-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.48
Rot. Bonds8

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

N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155231045) has the molecular formula C12H13F3N2O2S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155231045
Molecular FormulaC12H13F3N2O2S2
Molecular Weight338.38 g/mol
Exact Mass338.04
IUPAC NameN-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1
InChIInChI=1S/C12H13F3N2O2S2/c13-10(11(14)15)3-4-21(18)12-16-5-9(20-12)6-17-19-7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyDVELLZDLQHCXRF-UHFFFAOYSA-N
XLogP3.48
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 155231047
(Z)-N-methoxy-2-[2-[(S)-3,4,4-trifluorobut-3-enylsulfinyl]-1,3-thiazol-5-yl]ethanimine
CID 155226655
(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
CID 151324261
N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
CID 151132916
5-cyclopropyl-3-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
CID 155226765
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
CID 151726081
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155226694
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
CID 155231145
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
CID 155226654
4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
CID 150887250
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 155231045) is N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is O=S(CCC(F)=C(F)F)c1ncc(C=NOCC2CC2)s1.
What is the InChIKey of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is DVELLZDLQHCXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S2/c13-10(11(14)15)3-4-21(18)12-16-5-9(20-12)6-17-19-7-8-1-2-8/h5-6,8H,1-4,7H2.
What are the key properties of N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 338.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155231045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).