[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C17H16N4O6S — CID 55443938

IUPAC[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N4O6S/c1-11-10-28-16(18-11)8-14(22)19-20-15(23)9-27-17(24)6-5-12-3-2-4-13(7-12)21(25)26/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23)/b6-5+
InChIKeySUXVFEDEOGCNNC-AATRIKPKSA-N
MW404.40 g/mol
LogP1.31
Rot. Bonds7

About [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 55443938) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID55443938
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N4O6S/c1-11-10-28-16(18-11)8-14(22)19-20-15(23)9-27-17(24)6-5-12-3-2-4-13(7-12)21(25)26/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23)/b6-5+
InChIKeySUXVFEDEOGCNNC-AATRIKPKSA-N
XLogP1.31
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55445183
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55443900
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 55443938) is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is SUXVFEDEOGCNNC-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-11-10-28-16(18-11)8-14(22)19-20-15(23)9-27-17(24)6-5-12-3-2-4-13(7-12)21(25)26/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,23)/b6-5+.
What are the key properties of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 404.40 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 55443938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).