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

C23H17N3O4S — CID 6341900

IUPAC(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)n1c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c1=O)=N2
InChIInChI=1S/C23H17N3O4S/c27-18-8-4-7-17-20(18)21(15-5-2-1-3-6-15)25-22(28)19(31-23(25)24-17)13-14-9-11-16(12-10-14)26(29)30/h1-3,5-6,9-13,21H,4,7-8H2/b19-13+/t21-/m0/s1
InChIKeyPPDJWJDBXCCVRO-YMFQVDJJSA-N
MW431.47 g/mol
LogP2.88
Rot. Bonds3

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

(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione (PubChem CID 6341900) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
PubChem CID6341900
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)n1c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c1=O)=N2
InChIInChI=1S/C23H17N3O4S/c27-18-8-4-7-17-20(18)21(15-5-2-1-3-6-15)25-22(28)19(31-23(25)24-17)13-14-9-11-16(12-10-14)26(29)30/h1-3,5-6,9-13,21H,4,7-8H2/b19-13+/t21-/m0/s1
InChIKeyPPDJWJDBXCCVRO-YMFQVDJJSA-N
XLogP2.88
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.88
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

(2E)-2-[(4-chlorophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 6384196
5-(4-methoxyphenyl)-2-[(3-nitrophenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23962117
5-phenyl-2-(quinolin-6-ylmethylidene)-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23804675
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-[(4-ethylphenyl)methylidene]-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 23884985
(5Z)-5-benzylidene-8-phenyl-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 12865776
(7Z)-7-[(4-nitrophenyl)methylidene]-3,4-diphenyl-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-6-one
CID 5291739
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
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
prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129432254
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
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The IUPAC name of (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) is (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione.
What is the SMILES notation for (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The canonical SMILES for (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is O=C1CCCC2=C1[C@H](c1ccccc1)n1c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c1=O)=N2.
What is the InChIKey of (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
The InChIKey is PPDJWJDBXCCVRO-YMFQVDJJSA-N. The full InChI is InChI=1S/C23H17N3O4S/c27-18-8-4-7-17-20(18)21(15-5-2-1-3-6-15)25-22(28)19(31-23(25)24-17)13-14-9-11-16(12-10-14)26(29)30/h1-3,5-6,9-13,21H,4,7-8H2/b19-13+/t21-/m0/s1.
What are the key properties of (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione?
(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione has a molecular weight of 431.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione is sourced from PubChem (CID 6341900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).