3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C24H24N2O2S — CID 5077526

IUPAC3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc(COc2ccc(C=CC(=O)Nc3nc4c(s3)CCCC4)cc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-17-6-8-19(9-7-17)16-28-20-13-10-18(11-14-20)12-15-23(27)26-24-25-21-4-2-3-5-22(21)29-24/h6-15H,2-5,16H2,1H3,(H,25,26,27)
InChIKeyVFZQSFGYGVJJDA-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.56
Rot. Bonds6

About 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 5077526) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID5077526
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc(COc2ccc(C=CC(=O)Nc3nc4c(s3)CCCC4)cc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-17-6-8-19(9-7-17)16-28-20-13-10-18(11-14-20)12-15-23(27)26-24-25-21-4-2-3-5-22(21)29-24/h6-15H,2-5,16H2,1H3,(H,25,26,27)
InChIKeyVFZQSFGYGVJJDA-UHFFFAOYSA-N
XLogP5.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-ethoxyphenyl)prop-2-enamide
CID 84559893
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 84559178
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 26158066
(E)-3-(4-ethoxyphenyl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
CID 78772916
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 5077526) is 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1ccc(COc2ccc(C=CC(=O)Nc3nc4c(s3)CCCC4)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is VFZQSFGYGVJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17-6-8-19(9-7-17)16-28-20-13-10-18(11-14-20)12-15-23(27)26-24-25-21-4-2-3-5-22(21)29-24/h6-15H,2-5,16H2,1H3,(H,25,26,27).
What are the key properties of 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 404.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5077526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).