(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H13N7O3S — CID 136999977

IUPAC(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ncnc(NCCc3nc4ccccc4c(=O)[nH]3)n2)S1
InChIInChI=1S/C17H13N7O3S/c25-14-9-3-1-2-4-10(9)21-12(22-14)5-6-18-16-20-8-19-13(23-16)7-11-15(26)24-17(27)28-11/h1-4,7-8H,5-6H2,(H,21,22,25)(H,24,26,27)(H,18,19,20,23)/b11-7-
InChIKeyMWBONLSNPIIMME-XFFZJAGNSA-N
MW395.40 g/mol
LogP1.09
Rot. Bonds5

About (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 136999977) has the molecular formula C17H13N7O3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID136999977
Molecular FormulaC17H13N7O3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ncnc(NCCc3nc4ccccc4c(=O)[nH]3)n2)S1
InChIInChI=1S/C17H13N7O3S/c25-14-9-3-1-2-4-10(9)21-12(22-14)5-6-18-16-20-8-19-13(23-16)7-11-15(26)24-17(27)28-11/h1-4,7-8H,5-6H2,(H,21,22,25)(H,24,26,27)(H,18,19,20,23)/b11-7-
InChIKeyMWBONLSNPIIMME-XFFZJAGNSA-N
XLogP1.09
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 136999988
2-[2-[[2-(1,3-thiazolidin-5-ylidenemethyl)pyrimidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
CID 137072838
2-[2-[[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135915486
formic acid;2-[2-[(6-propan-2-ylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 154916800
2-[2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137314025
2-[2-(3H-indol-2-yl)ethyl]-3H-quinazolin-4-one
CID 147235062
4-hydroxy-N'-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]benzohydrazide
CID 135767696
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 136811645
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
4-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767880

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 136999977) is (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ncnc(NCCc3nc4ccccc4c(=O)[nH]3)n2)S1.
What is the InChIKey of (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MWBONLSNPIIMME-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H13N7O3S/c25-14-9-3-1-2-4-10(9)21-12(22-14)5-6-18-16-20-8-19-13(23-16)7-11-15(26)24-17(27)28-11/h1-4,7-8H,5-6H2,(H,21,22,25)(H,24,26,27)(H,18,19,20,23)/b11-7-.
What are the key properties of (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 136999977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).