4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate

C19H16N3O5S- — CID 8814664

IUPAC4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1)CC3
InChIInChI=1S/C19H17N3O5S/c1-3-12-9-13-18(28-12)20-17-11(4-5-21(17)19(13)24)6-10-7-14(22(25)26)16(23)15(8-10)27-2/h6-9,23H,3-5H2,1-2H3/p-1/b11-6+
InChIKeyJVPNWAHAGMSVRC-IZZDOVSWSA-M
MW398.42 g/mol
LogP2.96
Rot. Bonds4

About 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate

4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 8814664) has the molecular formula C19H16N3O5S- and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID8814664
Molecular FormulaC19H16N3O5S-
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1)CC3
InChIInChI=1S/C19H17N3O5S/c1-3-12-9-13-18(28-12)20-17-11(4-5-21(17)19(13)24)6-10-7-14(22(25)26)16(23)15(8-10)27-2/h6-9,23H,3-5H2,1-2H3/p-1/b11-6+
InChIKeyJVPNWAHAGMSVRC-IZZDOVSWSA-M
XLogP2.96
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate with MolForge

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Related Compounds

(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814553
(10E)-10-benzylidene-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814536
(10E)-5-ethyl-10-[(4-ethylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814612
(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814686
(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8891263
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684755
(10E)-10-[(4-bromothiophen-2-yl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814670
methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 9033623
(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
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7076654
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135573698
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 163214367

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate (CID 8814664) is 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate is CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1)CC3.
What is the InChIKey of 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is JVPNWAHAGMSVRC-IZZDOVSWSA-M. The full InChI is InChI=1S/C19H17N3O5S/c1-3-12-9-13-18(28-12)20-17-11(4-5-21(17)19(13)24)6-10-7-14(22(25)26)16(23)15(8-10)27-2/h6-9,23H,3-5H2,1-2H3/p-1/b11-6+.
What are the key properties of 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 398.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 8814664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).