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

C12H14F2N2O3S2 — CID 151324261

IUPAC(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=N/OCC2CC2)s1
InChIInChI=1S/C12H14F2N2O3S2/c13-11(14)2-1-5-21(17,18)12-15-6-10(20-12)7-16-19-8-9-3-4-9/h2,6-7,9H,1,3-5,8H2/b16-7+
InChIKeyOHCLQBKEEKYHMU-FRKPEAEDSA-N
MW336.39 g/mol
LogP2.85
Rot. Bonds8

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

(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 151324261) has the molecular formula C12H14F2N2O3S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
PubChem CID151324261
Molecular FormulaC12H14F2N2O3S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=N/OCC2CC2)s1
InChIInChI=1S/C12H14F2N2O3S2/c13-11(14)2-1-5-21(17,18)12-15-6-10(20-12)7-16-19-8-9-3-4-9/h2,6-7,9H,1,3-5,8H2/b16-7+
InChIKeyOHCLQBKEEKYHMU-FRKPEAEDSA-N
XLogP2.85
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.85
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-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (CID 151324261) is (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is O=S(=O)(CCC=C(F)F)c1ncc(/C=N/OCC2CC2)s1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is OHCLQBKEEKYHMU-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H14F2N2O3S2/c13-11(14)2-1-5-21(17,18)12-15-6-10(20-12)7-16-19-8-9-3-4-9/h2,6-7,9H,1,3-5,8H2/b16-7+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-(cyclopropylmethoxy)-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 336.39 g/mol, XLogP of 2.85, 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-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 151324261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).