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

C13H15F3N2O3S2 — CID 155226654

IUPAC(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCC1CC1)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C13H15F3N2O3S2/c1-8(18-21-7-9-2-3-9)11-6-17-13(22-11)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+
InChIKeyLCCSXJXXFQAHAI-QGMBQPNBSA-N
MW368.40 g/mol
LogP3.54
Rot. Bonds8

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

(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (PubChem CID 155226654) has the molecular formula C13H15F3N2O3S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
PubChem CID155226654
Molecular FormulaC13H15F3N2O3S2
Molecular Weight368.40 g/mol
Exact Mass368.05
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCC1CC1)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C13H15F3N2O3S2/c1-8(18-21-7-9-2-3-9)11-6-17-13(22-11)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+
InChIKeyLCCSXJXXFQAHAI-QGMBQPNBSA-N
XLogP3.54
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (CID 155226654) is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is C/C(=N\OCC1CC1)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The InChIKey is LCCSXJXXFQAHAI-QGMBQPNBSA-N. The full InChI is InChI=1S/C13H15F3N2O3S2/c1-8(18-21-7-9-2-3-9)11-6-17-13(22-11)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b18-8+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine has a molecular weight of 368.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is sourced from PubChem (CID 155226654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).