4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate

C24H17N2O3S- — CID 8814715

IUPAC4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
SMILESCc1sc2nc3n(c(=O)c2c1-c1ccccc1)CC/C3=C/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H18N2O3S/c1-14-19(16-5-3-2-4-6-16)20-22(30-14)25-21-18(11-12-26(21)23(20)27)13-15-7-9-17(10-8-15)24(28)29/h2-10,13H,11-12H2,1H3,(H,28,29)/p-1/b18-13-
InChIKeyKELMBIWUXWFQRP-AQTBWJFISA-M
MW413.48 g/mol
LogP3.74
Rot. Bonds3

About 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate

4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate (PubChem CID 8814715) has the molecular formula C24H17N2O3S- and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
PubChem CID8814715
Molecular FormulaC24H17N2O3S-
Molecular Weight413.48 g/mol
Exact Mass413.10
IUPAC Name4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
SMILESCc1sc2nc3n(c(=O)c2c1-c1ccccc1)CC/C3=C/c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H18N2O3S/c1-14-19(16-5-3-2-4-6-16)20-22(30-14)25-21-18(11-12-26(21)23(20)27)13-15-7-9-17(10-8-15)24(28)29/h2-10,13H,11-12H2,1H3,(H,28,29)/p-1/b18-13-
InChIKeyKELMBIWUXWFQRP-AQTBWJFISA-M
XLogP3.74
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate with MolForge

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Related Compounds

(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684760
(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
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
4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate
CID 9214202
(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
(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
(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9453824
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(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
(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
(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9448661

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate (CID 8814715) is 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate is Cc1sc2nc3n(c(=O)c2c1-c1ccccc1)CC/C3=C/c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
The InChIKey is KELMBIWUXWFQRP-AQTBWJFISA-M. The full InChI is InChI=1S/C24H18N2O3S/c1-14-19(16-5-3-2-4-6-16)20-22(30-14)25-21-18(11-12-26(21)23(20)27)13-15-7-9-17(10-8-15)24(28)29/h2-10,13H,11-12H2,1H3,(H,28,29)/p-1/b18-13-.
What are the key properties of 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate?
4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate has a molecular weight of 413.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate is sourced from PubChem (CID 8814715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).