5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

C14H11N5O4S — CID 56851655

IUPAC5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCSC2=C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N5O4S/c15-7-10-11(8-1-3-9(4-2-8)18(20)21)12(19(22)23)14-17(13(10)16)5-6-24-14/h1-4,11H,5-6,16H2
InChIKeyPWDRFPNEEYUKSN-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.88
Rot. Bonds3

About 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile

5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile (PubChem CID 56851655) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
PubChem CID56851655
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC Name5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N2CCSC2=C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N5O4S/c15-7-10-11(8-1-3-9(4-2-8)18(20)21)12(19(22)23)14-17(13(10)16)5-6-24-14/h1-4,11H,5-6,16H2
InChIKeyPWDRFPNEEYUKSN-UHFFFAOYSA-N
XLogP1.88
TPSA139.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

5-amino-7-phenyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 609128
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278119
6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 17273401
7-amino-10-nitro-9-phenyl-1,2,3,4,5,9-hexahydropyrido[1,2-a][1,3]diazepine-8-carbonitrile
CID 71733255
(8R)-6-amino-8-phenyl-2,3,4,8-tetrahydropyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 7165236
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278118
(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
CID 94798267
2-amino-1-anilino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3832687
(2Z)-5-amino-6-cyano-N,7-bis(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273034

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile (CID 56851655) is 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile is N#CC1=C(N)N2CCSC2=C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
The InChIKey is PWDRFPNEEYUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c15-7-10-11(8-1-3-9(4-2-8)18(20)21)12(19(22)23)14-17(13(10)16)5-6-24-14/h1-4,11H,5-6,16H2.
What are the key properties of 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile?
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile has a molecular weight of 345.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 56851655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).