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

C17H15N5O2S — CID 11451037

IUPACN,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(N(C)c3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C17H15N5O2S/c1-10-19-14-7-6-11-9-18-17(20-15(11)16(14)25-10)21(2)12-4-3-5-13(8-12)22(23)24/h3-5,8-9H,6-7H2,1-2H3
InChIKeyVWRLUJJMDMLBIF-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.68
Rot. Bonds3

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

N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (PubChem CID 11451037) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
PubChem CID11451037
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(N(C)c3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C17H15N5O2S/c1-10-19-14-7-6-11-9-18-17(20-15(11)16(14)25-10)21(2)12-4-3-5-13(8-12)22(23)24/h3-5,8-9H,6-7H2,1-2H3
InChIKeyVWRLUJJMDMLBIF-UHFFFAOYSA-N
XLogP3.68
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (CID 11451037) is N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is Cc1nc2c(s1)-c1nc(N(C)c3cccc([N+](=O)[O-])c3)ncc1CC2.
What is the InChIKey of N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The InChIKey is VWRLUJJMDMLBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-10-19-14-7-6-11-9-18-17(20-15(11)16(14)25-10)21(2)12-4-3-5-13(8-12)22(23)24/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine has a molecular weight of 353.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 11451037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).