5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

C24H19N3O5S — CID 23962117

IUPAC5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCOc1ccc(C2C3=C(CCCC3=O)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
InChIInChI=1S/C24H19N3O5S/c1-32-17-10-8-15(9-11-17)22-21-18(6-3-7-19(21)28)25-24-26(22)23(29)20(33-24)13-14-4-2-5-16(12-14)27(30)31/h2,4-5,8-13,22H,3,6-7H2,1H3
InChIKeyRCYPTJQZHLJSCU-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.89
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 23962117) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
PubChem CID23962117
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCOc1ccc(C2C3=C(CCCC3=O)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1
InChIInChI=1S/C24H19N3O5S/c1-32-17-10-8-15(9-11-17)22-21-18(6-3-7-19(21)28)25-24-26(22)23(29)20(33-24)13-14-4-2-5-16(12-14)27(30)31/h2,4-5,8-13,22H,3,6-7H2,1H3
InChIKeyRCYPTJQZHLJSCU-UHFFFAOYSA-N
XLogP2.89
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.89
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'}

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Related Compounds

(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438931
(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 6341900
5-(4-chlorophenyl)-2-[(3-chlorophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23931498
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23992636
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126091693
(2E,5R,9E)-5-(4-ethoxyphenyl)-9-[(4-ethoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 6899750
2-[(3,4-dimethoxyphenyl)methylidene]-8,8-dimethyl-5-(4-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23932254
(2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124533928
8,8-dimethyl-5-(3-nitrophenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23735261
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350159

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (CID 23962117) is 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is COc1ccc(C2C3=C(CCCC3=O)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The InChIKey is RCYPTJQZHLJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-32-17-10-8-15(9-11-17)22-21-18(6-3-7-19(21)28)25-24-26(22)23(29)20(33-24)13-14-4-2-5-16(12-14)27(30)31/h2,4-5,8-13,22H,3,6-7H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 461.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 23962117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).