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

C16H13N5O2S — CID 45140949

IUPAC2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2
InChIInChI=1S/C16H13N5O2S/c1-9-18-13-7-2-10-8-17-16(20-14(10)15(13)24-9)19-11-3-5-12(6-4-11)21(22)23/h3-6,8H,2,7H2,1H3,(H,17,19,20)
InChIKeyQSFSXNZWOUTZCW-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.66
Rot. Bonds3

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

2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (PubChem CID 45140949) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound Name2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
PubChem CID45140949
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
SMILESCc1nc2c(s1)-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2
InChIInChI=1S/C16H13N5O2S/c1-9-18-13-7-2-10-8-17-16(20-14(10)15(13)24-9)19-11-3-5-12(6-4-11)21(22)23/h3-6,8H,2,7H2,1H3,(H,17,19,20)
InChIKeyQSFSXNZWOUTZCW-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'}

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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
N~4~-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)pyrimidin-2-Yl]-N~1~,N~1~-Dimethyl-2-Nitrobenzene-1,4-Diamine
CID 6539302
(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
8-N-(3-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2,8-diamine
CID 11233090
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine (CID 45140949) is 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is Cc1nc2c(s1)-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2.
What is the InChIKey of 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
The InChIKey is QSFSXNZWOUTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-9-18-13-7-2-10-8-17-16(20-14(10)15(13)24-9)19-11-3-5-12(6-4-11)21(22)23/h3-6,8H,2,7H2,1H3,(H,17,19,20).
What are the key properties of 2-methyl-N-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine?
2-methyl-N-(4-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-(4-nitrophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 45140949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).