N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide

C21H18N4O5S — CID 55486432

IUPACN'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
SMILESCc1nc(COc2cccc(C=CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C21H18N4O5S/c1-14-22-17(13-31-14)12-30-19-7-2-4-15(10-19)8-9-20(26)23-24-21(27)16-5-3-6-18(11-16)25(28)29/h2-11,13H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyMHZPVBMUDHFFMH-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.41
Rot. Bonds7

About N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide

N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide (PubChem CID 55486432) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
PubChem CID55486432
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC NameN'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
SMILESCc1nc(COc2cccc(C=CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C21H18N4O5S/c1-14-22-17(13-31-14)12-30-19-7-2-4-15(10-19)8-9-20(26)23-24-21(27)16-5-3-6-18(11-16)25(28)29/h2-11,13H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyMHZPVBMUDHFFMH-UHFFFAOYSA-N
XLogP3.41
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24596647
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26017218
N'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-nitrobenzohydrazide
CID 29259935
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 9040817

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide (CID 55486432) is N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide is Cc1nc(COc2cccc(C=CC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c2)cs1.
What is the InChIKey of N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
The InChIKey is MHZPVBMUDHFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-14-22-17(13-31-14)12-30-19-7-2-4-15(10-19)8-9-20(26)23-24-21(27)16-5-3-6-18(11-16)25(28)29/h2-11,13H,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide?
N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide has a molecular weight of 438.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 55486432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).