3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C18H19BrN2O3S — CID 4069905

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc(Br)c1OC
InChIInChI=1S/C18H19BrN2O3S/c1-23-14-10-11(9-12(19)17(14)24-2)7-8-16(22)21-18-20-13-5-3-4-6-15(13)25-18/h7-10H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyZYYXIJMZJPYSDO-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.45
Rot. Bonds5

About 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 4069905) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID4069905
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc(Br)c1OC
InChIInChI=1S/C18H19BrN2O3S/c1-23-14-10-11(9-12(19)17(14)24-2)7-8-16(22)21-18-20-13-5-3-4-6-15(13)25-18/h7-10H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyZYYXIJMZJPYSDO-UHFFFAOYSA-N
XLogP4.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19202986
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
2-bromo-3,4,5-trimethoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 1179187
N-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525101
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1304922
3-(3-bromo-4,5-dimethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3596123
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 4069905) is 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc3c(s2)CCCC3)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is ZYYXIJMZJPYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-23-14-10-11(9-12(19)17(14)24-2)7-8-16(22)21-18-20-13-5-3-4-6-15(13)25-18/h7-10H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 423.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4069905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).