2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine

C16H13N5O2S — CID 11163580

IUPAC2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2-4,7-8H,5-6H2,1H3,(H,17,19,20)
InChIKeyZLHUAMTYKCRXDR-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.66
Rot. Bonds3

About 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine

2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (PubChem CID 11163580) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound Name2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
PubChem CID11163580
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2-4,7-8H,5-6H2,1H3,(H,17,19,20)
InChIKeyZLHUAMTYKCRXDR-UHFFFAOYSA-N
XLogP3.66
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}

Analyze 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (CID 11163580) is 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is Cc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2.
What is the InChIKey of 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The InChIKey is ZLHUAMTYKCRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2-4,7-8H,5-6H2,1H3,(H,17,19,20).
What are the key properties of 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine has a molecular weight of 339.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 11163580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).