2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one

C16H16N4O3S — CID 142670861

IUPAC2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one
SMILESCCCN1C(=O)c2cccnc2SC1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O3S/c1-2-10-19-15(21)13-4-3-9-17-14(13)24-16(19)18-11-5-7-12(8-6-11)20(22)23/h3-9,16,18H,2,10H2,1H3
InChIKeyGXWZMDKLZJMNLH-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one

2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one (PubChem CID 142670861) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one
PubChem CID142670861
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one
SMILESCCCN1C(=O)c2cccnc2SC1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O3S/c1-2-10-19-15(21)13-4-3-9-17-14(13)24-16(19)18-11-5-7-12(8-6-11)20(22)23/h3-9,16,18H,2,10H2,1H3
InChIKeyGXWZMDKLZJMNLH-UHFFFAOYSA-N
XLogP3.34
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methyl-2-(4-nitroanilino)-2H-pyrido[3,2-e][1,3]thiazin-4-one
CID 142670866
(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713939
2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 2888394
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359761
6-(4-nitroanilino)-5,6-dihydro-1,10-phenanthrolin-5-ol
CID 102460072
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-7-(2-chloro-5-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714053
1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
CID 58577721
1-(3-nitrophenyl)-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 12764179
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one?
The IUPAC name of 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one (CID 142670861) is 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one.
What is the SMILES notation for 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one?
The canonical SMILES for 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one is CCCN1C(=O)c2cccnc2SC1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one?
The InChIKey is GXWZMDKLZJMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-10-19-15(21)13-4-3-9-17-14(13)24-16(19)18-11-5-7-12(8-6-11)20(22)23/h3-9,16,18H,2,10H2,1H3.
What are the key properties of 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one?
2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one has a molecular weight of 344.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)-3-propyl-2H-pyrido[3,2-e][1,3]thiazin-4-one is sourced from PubChem (CID 142670861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).