(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one

C13H12F2N2O4S2 — CID 172567877

IUPAC(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)F)/C1=C/c1ccc(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C13H12F2N2O4S2/c14-12(15)11-9(13(18)21-16-11)7-8-1-2-10(22-8)17-3-5-23(19,20)6-4-17/h1-2,7,12H,3-6H2/b9-7-
InChIKeyVIXSQHLRYYUNCX-CLFYSBASSA-N
MW362.38 g/mol
LogP1.54
Rot. Bonds3

About (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one

(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one (PubChem CID 172567877) has the molecular formula C13H12F2N2O4S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one
PubChem CID172567877
Molecular FormulaC13H12F2N2O4S2
Molecular Weight362.38 g/mol
Exact Mass362.02
IUPAC Name(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)F)/C1=C/c1ccc(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C13H12F2N2O4S2/c14-12(15)11-9(13(18)21-16-11)7-8-1-2-10(22-8)17-3-5-23(19,20)6-4-17/h1-2,7,12H,3-6H2/b9-7-
InChIKeyVIXSQHLRYYUNCX-CLFYSBASSA-N
XLogP1.54
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one (CID 172567877) is (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one is O=C1ON=C(C(F)F)/C1=C/c1ccc(N2CCS(=O)(=O)CC2)s1.
What is the InChIKey of (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one?
The InChIKey is VIXSQHLRYYUNCX-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12F2N2O4S2/c14-12(15)11-9(13(18)21-16-11)7-8-1-2-10(22-8)17-3-5-23(19,20)6-4-17/h1-2,7,12H,3-6H2/b9-7-.
What are the key properties of (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one?
(4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one has a molecular weight of 362.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(difluoromethyl)-4-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-2-yl]methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 172567877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).