N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

C13H10ClN7O2S — CID 52942486

IUPACN-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,18,19)/b16-6-
InChIKeyIOWQVZWXIOYNNY-SOFYXZRVSA-N
MW363.79 g/mol
LogP2.95
Rot. Bonds5

About N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine

N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 52942486) has the molecular formula C13H10ClN7O2S and a molecular weight of 363.79 g/mol. Its IUPAC name is N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID52942486
Molecular FormulaC13H10ClN7O2S
Molecular Weight363.79 g/mol
Exact Mass363.03
IUPAC NameN-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,18,19)/b16-6-
InChIKeyIOWQVZWXIOYNNY-SOFYXZRVSA-N
XLogP2.95
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine (CID 52942486) is N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IOWQVZWXIOYNNY-SOFYXZRVSA-N. The full InChI is InChI=1S/C13H10ClN7O2S/c1-20-10(21(22)23)7-15-11(20)12-17-19-13(24-12)18-16-6-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,18,19)/b16-6-.
What are the key properties of N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine?
N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 363.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-chlorophenyl)methylideneamino]-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 52942486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).