(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C20H16F4N2O3S — CID 27102338

IUPAC(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C20H16F4N2O3S/c1-9-10(2)30-17-15(9)18(27)26-6-5-12(16(26)25-17)7-11-3-4-13(28-19(21)22)8-14(11)29-20(23)24/h3-4,7-8,19-20H,5-6H2,1-2H3/b12-7-
InChIKeyHYUOAVFFZMUEOB-GHXNOFRVSA-N
MW440.42 g/mol
LogP5.22
Rot. Bonds5

About (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 27102338) has the molecular formula C20H16F4N2O3S and a molecular weight of 440.42 g/mol. Its IUPAC name is (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID27102338
Molecular FormulaC20H16F4N2O3S
Molecular Weight440.42 g/mol
Exact Mass440.08
IUPAC Name(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C20H16F4N2O3S/c1-9-10(2)30-17-15(9)18(27)26-6-5-12(16(26)25-17)7-11-3-4-13(28-19(21)22)8-14(11)29-20(23)24/h3-4,7-8,19-20H,5-6H2,1-2H3/b12-7-
InChIKeyHYUOAVFFZMUEOB-GHXNOFRVSA-N
XLogP5.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102372
(10Z)-10-[(3,4-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945477
(10Z)-10-[(2,6-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945483
10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7514626
(10E)-10-[(3-ethoxy-4-propoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102363
(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 9033531
(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102347
(10Z)-10-[(4-fluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 6393734
(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814729
(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
CID 6150196
(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555532

Frequently Asked Questions

What is the IUPAC name of (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 27102338) is (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C/c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is HYUOAVFFZMUEOB-GHXNOFRVSA-N. The full InChI is InChI=1S/C20H16F4N2O3S/c1-9-10(2)30-17-15(9)18(27)26-6-5-12(16(26)25-17)7-11-3-4-13(28-19(21)22)8-14(11)29-20(23)24/h3-4,7-8,19-20H,5-6H2,1-2H3/b12-7-.
What are the key properties of (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 440.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 27102338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).