N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide

C13H12N4O3S — CID 68911635

IUPACN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
SMILESCC=CC(=O)N(N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N4O3S/c1-2-3-12(18)16(14)13-15-11(8-21-13)9-4-6-10(7-5-9)17(19)20/h2-8H,14H2,1H3
InChIKeyWQRUZGAZVKWSTQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.50
Rot. Bonds4

About N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide (PubChem CID 68911635) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
PubChem CID68911635
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide
SMILESCC=CC(=O)N(N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H12N4O3S/c1-2-3-12(18)16(14)13-15-11(8-21-13)9-4-6-10(7-5-9)17(19)20/h2-8H,14H2,1H3
InChIKeyWQRUZGAZVKWSTQ-UHFFFAOYSA-N
XLogP2.50
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080759
trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230377
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 8892618
4-nitro-N'-phenyl-N'-(4-phenyl-1,3-thiazol-2-yl)benzohydrazide
CID 68604161
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
CID 671903
N-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4843850
4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2554505
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide?
The IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide (CID 68911635) is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide.
What is the SMILES notation for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide?
The canonical SMILES for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide is CC=CC(=O)N(N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide?
The InChIKey is WQRUZGAZVKWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-3-12(18)16(14)13-15-11(8-21-13)9-4-6-10(7-5-9)17(19)20/h2-8H,14H2,1H3.
What are the key properties of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide?
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide has a molecular weight of 304.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]but-2-enehydrazide is sourced from PubChem (CID 68911635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).