[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C18H14N4O4S — CID 126077216

IUPAC[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1csc(N/N=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C18H14N4O4S/c1-12-11-27-18(20-12)21-19-10-13-2-8-16(9-3-13)26-17(23)14-4-6-15(7-5-14)22(24)25/h2-11H,1H3,(H,20,21)/b19-10-
InChIKeyNJWDKUCLHDNPMF-GRSHGNNSSA-N
MW382.40 g/mol
LogP4.02
Rot. Bonds6

About [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126077216) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID126077216
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1csc(N/N=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C18H14N4O4S/c1-12-11-27-18(20-12)21-19-10-13-2-8-16(9-3-13)26-17(23)14-4-6-15(7-5-14)22(24)25/h2-11H,1H3,(H,20,21)/b19-10-
InChIKeyNJWDKUCLHDNPMF-GRSHGNNSSA-N
XLogP4.02
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 168618466
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126063760
[4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 74170709
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 73384910
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 19661644
[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3867217
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 91823828

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126077216) is [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1csc(N/N=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is NJWDKUCLHDNPMF-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-12-11-27-18(20-12)21-19-10-13-2-8-16(9-3-13)26-17(23)14-4-6-15(7-5-14)22(24)25/h2-11H,1H3,(H,20,21)/b19-10-.
What are the key properties of [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 382.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126077216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).