1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one

C20H19NO5S — CID 77469875

IUPAC1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one
SMILESCOc1cc(C=C(C)C(=O)n2sc(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H19NO5S/c1-12(9-13-10-16(24-2)18(26-4)17(11-13)25-3)19(22)21-15-8-6-5-7-14(15)20(23)27-21/h5-11H,1-4H3
InChIKeyBJOXNMJTCCNSIU-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.83
Rot. Bonds5

About 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one

1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one (PubChem CID 77469875) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one.

Molecular Properties

Compound Name1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one
PubChem CID77469875
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one
SMILESCOc1cc(C=C(C)C(=O)n2sc(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H19NO5S/c1-12(9-13-10-16(24-2)18(26-4)17(11-13)25-3)19(22)21-15-8-6-5-7-14(15)20(23)27-21/h5-11H,1-4H3
InChIKeyBJOXNMJTCCNSIU-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 175989360
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
10-[(E)-2-methyl-3-phenylprop-2-enoyl]acridin-9-one
CID 11046060
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
CID 66664459
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 98207555
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 139651437
(Z)-N-methyl-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-amine
CID 142155659

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one?
The IUPAC name of 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one (CID 77469875) is 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one.
What is the SMILES notation for 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one?
The canonical SMILES for 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one is COc1cc(C=C(C)C(=O)n2sc(=O)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one?
The InChIKey is BJOXNMJTCCNSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-12(9-13-10-16(24-2)18(26-4)17(11-13)25-3)19(22)21-15-8-6-5-7-14(15)20(23)27-21/h5-11H,1-4H3.
What are the key properties of 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one?
1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one has a molecular weight of 385.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,1-benzothiazol-3-one is sourced from PubChem (CID 77469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).