N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide

C20H14N6O2S — CID 11749998

IUPACN-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-])c1cnccn1
InChIInChI=1S/C20H14N6O2S/c21-19(15-12-22-10-11-23-15)24-20-25(16-8-4-5-9-17(16)26(27)28)18(13-29-20)14-6-2-1-3-7-14/h1-13,21H/b21-19+,24-20-
InChIKeyWSJCOHZWVIPAHY-JBUYWFNTSA-N
MW402.44 g/mol
LogP3.83
Rot. Bonds4

About N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide

N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide (PubChem CID 11749998) has the molecular formula C20H14N6O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide
PubChem CID11749998
Molecular FormulaC20H14N6O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC NameN-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-])c1cnccn1
InChIInChI=1S/C20H14N6O2S/c21-19(15-12-22-10-11-23-15)24-20-25(16-8-4-5-9-17(16)26(27)28)18(13-29-20)14-6-2-1-3-7-14/h1-13,21H/b21-19+,24-20-
InChIKeyWSJCOHZWVIPAHY-JBUYWFNTSA-N
XLogP3.83
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 137644235
CID 137644235
CID 137648766
CID 137648766
CID 137653803
CID 137653803
CID 137661998
CID 137661998
CID 42598476
CID 42598476
CID 42598477
CID 42598477
CID 42598697
CID 42598697
CID 51038949
CID 51038949
CID 24788215
CID 24788215
CID 24788351
CID 24788351
CID 132278047
CID 132278047
CID 5041909
CID 5041909

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide?
The IUPAC name of N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide (CID 11749998) is N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide.
What is the SMILES notation for N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide?
The canonical SMILES for N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide is [H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-])c1cnccn1.
What is the InChIKey of N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide?
The InChIKey is WSJCOHZWVIPAHY-JBUYWFNTSA-N. The full InChI is InChI=1S/C20H14N6O2S/c21-19(15-12-22-10-11-23-15)24-20-25(16-8-4-5-9-17(16)26(27)28)18(13-29-20)14-6-2-1-3-7-14/h1-13,21H/b21-19+,24-20-.
What are the key properties of N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide?
N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide has a molecular weight of 402.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyrazine-2-carboximidamide is sourced from PubChem (CID 11749998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).