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

C21H15N5O2S — CID 42598476

IUPACN-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C21H15N5O2S/c22-20(18-8-4-5-13-23-18)24-21-25(16-9-11-17(12-10-16)26(27)28)19(14-29-21)15-6-2-1-3-7-15/h1-14,22H/b22-20+,24-21-
InChIKeyNFQUUCBAKJKZIS-RSMOVNCBSA-N
MW401.45 g/mol
LogP4.44
Rot. Bonds4

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

N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide (PubChem CID 42598476) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
PubChem CID42598476
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC NameN-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
SMILES[H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C21H15N5O2S/c22-20(18-8-4-5-13-23-18)24-21-25(16-9-11-17(12-10-16)26(27)28)19(14-29-21)15-6-2-1-3-7-15/h1-14,22H/b22-20+,24-21-
InChIKeyNFQUUCBAKJKZIS-RSMOVNCBSA-N
XLogP4.44
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The IUPAC name of N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide (CID 42598476) is N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide.
What is the SMILES notation for N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The canonical SMILES for N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide is [H]/N=C(/N=c1\scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccn1.
What is the InChIKey of N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
The InChIKey is NFQUUCBAKJKZIS-RSMOVNCBSA-N. The full InChI is InChI=1S/C21H15N5O2S/c22-20(18-8-4-5-13-23-18)24-21-25(16-9-11-17(12-10-16)26(27)28)19(14-29-21)15-6-2-1-3-7-15/h1-14,22H/b22-20+,24-21-.
What are the key properties of N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide?
N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide has a molecular weight of 401.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide is sourced from PubChem (CID 42598476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).