methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate

C19H18N4O6S — CID 15270772

IUPACmethyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)NNC(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N4O6S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16(18(25)29-2)23-17(24)14-10-6-7-11-15(14)30(23,27)28/h3-11,21H,1-2H3,(H2,20,22,26)/b16-12+
InChIKeyORHINHLJKQNPQK-FOWTUZBSSA-N
MW430.44 g/mol
LogP1.56
Rot. Bonds5

About methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate

methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate (PubChem CID 15270772) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate
PubChem CID15270772
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Namemethyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)NNC(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N4O6S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16(18(25)29-2)23-17(24)14-10-6-7-11-15(14)30(23,27)28/h3-11,21H,1-2H3,(H2,20,22,26)/b16-12+
InChIKeyORHINHLJKQNPQK-FOWTUZBSSA-N
XLogP1.56
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
CID 139811353
2-(3-methoxybenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 70586777
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
(2,5-dioxopyrrolidin-1-yl) 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239796
2-(2-ethylbutanoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 67684629
methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
CID 102396775
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
prop-2-enyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134239638

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate (CID 15270772) is methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate is COC(=O)/C(=C(/C)NNC(=O)Nc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate?
The InChIKey is ORHINHLJKQNPQK-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-12(21-22-19(26)20-13-8-4-3-5-9-13)16(18(25)29-2)23-17(24)14-10-6-7-11-15(14)30(23,27)28/h3-11,21H,1-2H3,(H2,20,22,26)/b16-12+.
What are the key properties of methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate?
methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate has a molecular weight of 430.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate is sourced from PubChem (CID 15270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).