(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one

C19H23F3N2O2S — CID 137428853

IUPAC(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one
SMILESC=C1COC2(CCN(C3=NC(=O)/C(=C(\C)C(F)(F)F)S3)CC2)/C1=C/CCC
InChIInChI=1S/C19H23F3N2O2S/c1-4-5-6-14-12(2)11-26-18(14)7-9-24(10-8-18)17-23-16(25)15(27-17)13(3)19(20,21)22/h6H,2,4-5,7-11H2,1,3H3/b14-6+,15-13-
InChIKeyBVYAOBZONCMZQU-GFJLEDHGSA-N
MW400.47 g/mol
LogP4.60
Rot. Bonds2

About (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one

(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one (PubChem CID 137428853) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one
PubChem CID137428853
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one
SMILESC=C1COC2(CCN(C3=NC(=O)/C(=C(\C)C(F)(F)F)S3)CC2)/C1=C/CCC
InChIInChI=1S/C19H23F3N2O2S/c1-4-5-6-14-12(2)11-26-18(14)7-9-24(10-8-18)17-23-16(25)15(27-17)13(3)19(20,21)22/h6H,2,4-5,7-11H2,1,3H3/b14-6+,15-13-
InChIKeyBVYAOBZONCMZQU-GFJLEDHGSA-N
XLogP4.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one (CID 137428853) is (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one is C=C1COC2(CCN(C3=NC(=O)/C(=C(\C)C(F)(F)F)S3)CC2)/C1=C/CCC.
What is the InChIKey of (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one?
The InChIKey is BVYAOBZONCMZQU-GFJLEDHGSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-4-5-6-14-12(2)11-26-18(14)7-9-24(10-8-18)17-23-16(25)15(27-17)13(3)19(20,21)22/h6H,2,4-5,7-11H2,1,3H3/b14-6+,15-13-.
What are the key properties of (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one?
(5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one has a molecular weight of 400.47 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(4E)-4-butylidene-3-methylidene-1-oxa-8-azaspiro[4.5]decan-8-yl]-5-(1,1,1-trifluoropropan-2-ylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 137428853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).