2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

C25H20ClN3O4S — CID 23847607

IUPAC2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)N=c1sc(=Cc3ccccc3Cl)c(=O)n1C2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20ClN3O4S/c1-25(2)12-17-21(19(30)13-25)22(15-8-4-6-10-18(15)29(32)33)28-23(31)20(34-24(28)27-17)11-14-7-3-5-9-16(14)26/h3-11,22H,12-13H2,1-2H3
InChIKeyFBDMBJLMXGBSLY-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.17
Rot. Bonds3

About 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione

2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 23847607) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
PubChem CID23847607
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)N=c1sc(=Cc3ccccc3Cl)c(=O)n1C2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20ClN3O4S/c1-25(2)12-17-21(19(30)13-25)22(15-8-4-6-10-18(15)29(32)33)28-23(31)20(34-24(28)27-17)11-14-7-3-5-9-16(14)26/h3-11,22H,12-13H2,1-2H3
InChIKeyFBDMBJLMXGBSLY-UHFFFAOYSA-N
XLogP4.17
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23965250
2-benzylidene-8,8-dimethyl-5-naphthalen-1-yl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23996888
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
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
5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-8,8-dimethyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23761873
methyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 10552130
(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
ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258966
2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23790111
5-(3-bromophenyl)-8,8-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23848037
methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3655319
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The IUPAC name of 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (CID 23847607) is 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is CC1(C)CC(=O)C2=C(C1)N=c1sc(=Cc3ccccc3Cl)c(=O)n1C2c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The InChIKey is FBDMBJLMXGBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-25(2)12-17-21(19(30)13-25)22(15-8-4-6-10-18(15)29(32)33)28-23(31)20(34-24(28)27-17)11-14-7-3-5-9-16(14)26/h3-11,22H,12-13H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 493.97 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylidene]-8,8-dimethyl-5-(2-nitrophenyl)-7,9-dihydro-5H-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 23847607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).