(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one

C23H20N6O4S — CID 90150620

IUPAC(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one
SMILESO=C1Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N6O4S/c30-21-20(13-15-1-5-18(6-2-15)29(31)32)34-22-19(26-21)14-24-23(27-22)25-16-3-7-17(8-4-16)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)(H,24,25,27)/b20-13-
InChIKeyHJZLQCAWOJQELA-MOSHPQCFSA-N
MW476.52 g/mol
LogP4.05
Rot. Bonds5

About (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one

(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one (PubChem CID 90150620) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one.

Molecular Properties

Compound Name(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one
PubChem CID90150620
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one
SMILESO=C1Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N6O4S/c30-21-20(13-15-1-5-18(6-2-15)29(31)32)34-22-19(26-21)14-24-23(27-22)25-16-3-7-17(8-4-16)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)(H,24,25,27)/b20-13-
InChIKeyHJZLQCAWOJQELA-MOSHPQCFSA-N
XLogP4.05
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3769363
4-[(Z)-[2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-6-oxo-5H-pyrimido[4,5-b][1,4]thiazin-7-ylidene]methyl]benzoic acid
CID 90150672
5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 134612550
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
(5Z)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841214
(5Z)-2-(3-chlorophenyl)imino-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137085874
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582
4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
CID 170921654
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641

Frequently Asked Questions

What is the IUPAC name of (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one?
The IUPAC name of (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one (CID 90150620) is (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one.
What is the SMILES notation for (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one?
The canonical SMILES for (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one is O=C1Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2S/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one?
The InChIKey is HJZLQCAWOJQELA-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20N6O4S/c30-21-20(13-15-1-5-18(6-2-15)29(31)32)34-22-19(26-21)14-24-23(27-22)25-16-3-7-17(8-4-16)28-9-11-33-12-10-28/h1-8,13-14H,9-12H2,(H,26,30)(H,24,25,27)/b20-13-.
What are the key properties of (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one?
(7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one has a molecular weight of 476.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-(4-morpholin-4-ylanilino)-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one is sourced from PubChem (CID 90150620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).