4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

C18H13N7O2S — CID 86580337

IUPAC4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H13N7O2S/c26-25(27)16-7-3-14(4-8-16)17-10-28-18(22-17)23-20-9-13-1-5-15(6-2-13)24-12-19-11-21-24/h1-12H,(H,22,23)/b20-9+
InChIKeyVVNIORVXSZDTQZ-AWQFTUOYSA-N
MW391.42 g/mol
LogP3.74
Rot. Bonds6

About 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 86580337) has the molecular formula C18H13N7O2S and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID86580337
Molecular FormulaC18H13N7O2S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H13N7O2S/c26-25(27)16-7-3-14(4-8-16)17-10-28-18(22-17)23-20-9-13-1-5-15(6-2-13)24-12-19-11-21-24/h1-12H,(H,22,23)/b20-9+
InChIKeyVVNIORVXSZDTQZ-AWQFTUOYSA-N
XLogP3.74
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-(4-nitrophenyl)-N-[(Z)-1-(1,3-thiazol-2-yl)ethylideneamino]-1,3-thiazol-2-amine
CID 71449394
4-(4-nitrophenyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-thiazol-2-amine
CID 71456517
4-(4-nitrophenyl)-N-[(Z)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
CID 71460212
4-(3-nitrophenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-thiazol-2-amine
CID 118712448
4-(1-methylbenzimidazol-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 162653712
Nicotinaldehyde (4-{4-nitrophenyl}-1,3-thiazol-2-yl)hydrazone
CID 9693076
2-[(E)-{2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]pyridine
CID 9665407
N-(4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 1006908
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2339548
2-Pyridinecarbaldehyde (4-{3-nitrophenyl}-1,3-thiazol-2-yl)hydrazone
CID 5710398
4-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 5900167
1-(2-Pyridinyl)ethanone [4-(4-nitrophenyl)-1,3-thiazol-2-YL]hydrazone
CID 71540476

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 86580337) is 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is VVNIORVXSZDTQZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H13N7O2S/c26-25(27)16-7-3-14(4-8-16)17-10-28-18(22-17)23-20-9-13-1-5-15(6-2-13)24-12-19-11-21-24/h1-12H,(H,22,23)/b20-9+.
What are the key properties of 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 391.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 86580337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).