(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

C17H13BrN4OS — CID 2257415

IUPAC(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCN(C)c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc1
InChIInChI=1S/C17H13BrN4OS/c1-21(2)12-5-3-10(4-6-12)7-14-16(23)22-15-13(20-17(22)24-14)8-11(18)9-19-15/h3-9H,1-2H3/b14-7-
InChIKeyRVVNRNNKMZEVPH-AUWJEWJLSA-N
MW401.29 g/mol
LogP2.68
Rot. Bonds2

About (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 2257415) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID2257415
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCN(C)c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc1
InChIInChI=1S/C17H13BrN4OS/c1-21(2)12-5-3-10(4-6-12)7-14-16(23)22-15-13(20-17(22)24-14)8-11(18)9-19-15/h3-9H,1-2H3/b14-7-
InChIKeyRVVNRNNKMZEVPH-AUWJEWJLSA-N
XLogP2.68
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The IUPAC name of (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 2257415) is (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.
What is the SMILES notation for (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The canonical SMILES for (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is CN(C)c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc1.
What is the InChIKey of (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is RVVNRNNKMZEVPH-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-21(2)12-5-3-10(4-6-12)7-14-16(23)22-15-13(20-17(22)24-14)8-11(18)9-19-15/h3-9H,1-2H3/b14-7-.
What are the key properties of (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one has a molecular weight of 401.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is sourced from PubChem (CID 2257415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).