(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide

C19H21N3O3S — CID 121018678

IUPAC(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1C)N(C)S(=O)(=O)N2C
InChIInChI=1S/C19H21N3O3S/c1-13-11-17-18(22(4)26(24,25)21(17)3)12-16(13)20-19(23)14(2)10-15-8-6-5-7-9-15/h5-12H,1-4H3,(H,20,23)/b14-10+
InChIKeyOWEQEWDRTYSSTR-GXDHUFHOSA-N
MW371.46 g/mol
LogP3.17
Rot. Bonds3

About (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide

(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide (PubChem CID 121018678) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide
PubChem CID121018678
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1C)N(C)S(=O)(=O)N2C
InChIInChI=1S/C19H21N3O3S/c1-13-11-17-18(22(4)26(24,25)21(17)3)12-16(13)20-19(23)14(2)10-15-8-6-5-7-9-15/h5-12H,1-4H3,(H,20,23)/b14-10+
InChIKeyOWEQEWDRTYSSTR-GXDHUFHOSA-N
XLogP3.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-acetyl-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 110618434
(E)-N-(5-chloro-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 6261301
2-bromo-N-(2,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 716250
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
(Z)-N-(3-acetamidophenyl)-2-methyl-3-phenylprop-2-enamide
CID 889416
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
N-(2,4-dimethoxyphenyl)-2-methyl-3-phenylprop-2-enamide
CID 889648
2-benzylidene-N,N'-bis(2,4-dimethylphenyl)propanediamide
CID 7972340
(E)-N-(3,4-difluorophenyl)-2-methyl-3-phenylprop-2-enamide
CID 6140397
(E)-2-methyl-N-(3-methyl-4-pyridinyl)-3-naphthalen-2-ylprop-2-enamide
CID 146177862

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide (CID 121018678) is (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide is C/C(=C\c1ccccc1)C(=O)Nc1cc2c(cc1C)N(C)S(=O)(=O)N2C.
What is the InChIKey of (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide?
The InChIKey is OWEQEWDRTYSSTR-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-11-17-18(22(4)26(24,25)21(17)3)12-16(13)20-19(23)14(2)10-15-8-6-5-7-9-15/h5-12H,1-4H3,(H,20,23)/b14-10+.
What are the key properties of (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide?
(E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide has a molecular weight of 371.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-phenyl-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 121018678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).