N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine

C16H11ClN4O3S — CID 126115052

IUPACN-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C\c1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H11ClN4O3S/c17-11-3-6-13(7-4-11)25-15-8-5-12(24-15)10-19-20-16-14(21(22)23)2-1-9-18-16/h1-10H,(H,18,20)/b19-10-
InChIKeyXKFDTNBDMMLLBH-GRSHGNNSSA-N
MW374.81 g/mol
LogP4.83
Rot. Bonds6

About N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126115052) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID126115052
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC NameN-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C\c1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H11ClN4O3S/c17-11-3-6-13(7-4-11)25-15-8-5-12(24-15)10-19-20-16-14(21(22)23)2-1-9-18-16/h1-10H,(H,18,20)/b19-10-
InChIKeyXKFDTNBDMMLLBH-GRSHGNNSSA-N
XLogP4.83
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-nitro-N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]pyridin-2-amine
CID 126096053
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126100606
3-nitro-N-[(Z)-(5-piperidin-1-ylfuran-2-yl)methylideneamino]pyridin-2-amine
CID 126106049
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 73462772
2-(2-nitrophenyl)-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 3615840
N-[(Z)-furan-3-ylmethylideneamino]-3-nitropyridin-2-amine
CID 126100579
3-nitro-N-[(Z)-thiophen-3-ylmethylideneamino]pyridin-2-amine
CID 126111430
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126103601
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126103139
N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126191266

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine (CID 126115052) is N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1N/N=C\c1ccc(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is XKFDTNBDMMLLBH-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c17-11-3-6-13(7-4-11)25-15-8-5-12(24-15)10-19-20-16-14(21(22)23)2-1-9-18-16/h1-10H,(H,18,20)/b19-10-.
What are the key properties of N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine?
N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 374.81 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).