8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine

C15H12N6O2S — CID 11233090

IUPAC8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
SMILESNc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C15H12N6O2S/c16-14-19-11-5-4-8-7-17-15(20-12(8)13(11)24-14)18-9-2-1-3-10(6-9)21(22)23/h1-3,6-7H,4-5H2,(H2,16,19)(H,17,18,20)
InChIKeyYARIHEYYGBAEDE-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.93
Rot. Bonds3

About 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine

8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine (PubChem CID 11233090) has the molecular formula C15H12N6O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine.

Molecular Properties

Compound Name8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
PubChem CID11233090
Molecular FormulaC15H12N6O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
SMILESNc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIInChI=1S/C15H12N6O2S/c16-14-19-11-5-4-8-7-17-15(20-12(8)13(11)24-14)18-9-2-1-3-10(6-9)21(22)23/h1-3,6-7H,4-5H2,(H2,16,19)(H,17,18,20)
InChIKeyYARIHEYYGBAEDE-UHFFFAOYSA-N
XLogP2.93
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine
CID 447961
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 6539293
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 29
CID 6539295
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 30
CID 6539296
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 31
CID 6539297
(2-Methyl-4,5-dihydro-thiazolo[4,5-h]quinazolin-8-yl)-(3-nitro-phenyl)-amine
CID 11163580
(2-Methyl-4,5-dihydro-thiazolo[4,5-h]quinazolin-8-yl)-phenyl-amine
CID 11150562
4-(4-Methyl-2-(methylamino)thiazol-5-yl)-2-(3-nitrophenylamino)pyrimidine-5-carbonitrile
CID 44253323
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
CID 6539299
N,N-Dimethyl-N'-(2-methyl-4,5-dihydro-thiazolo[4,5-h]quinazolin-8-yl)-benzene-1,4-diamine
CID 11163528
N8-Phenyl-4,5-dihydro-thiazolo[4,5-h]quinazoline-2,8-diamine
CID 11266412
(2-Methyl-thiazolo[4,5-h]quinazolin-8-yl)-phenyl-amine
CID 11346863

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The IUPAC name of 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine (CID 11233090) is 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine.
What is the SMILES notation for 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The canonical SMILES for 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine is Nc1nc2c(s1)-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2.
What is the InChIKey of 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
The InChIKey is YARIHEYYGBAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O2S/c16-14-19-11-5-4-8-7-17-15(20-12(8)13(11)24-14)18-9-2-1-3-10(6-9)21(22)23/h1-3,6-7H,4-5H2,(H2,16,19)(H,17,18,20).
What are the key properties of 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine?
8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine has a molecular weight of 340.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine is sourced from PubChem (CID 11233090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).