N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide

C20H16N2O2S — CID 164981350

IUPACN-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC#Cc2cc(O)c3nc(C)sc3c2)c1
InChIInChI=1S/C20H16N2O2S/c1-3-19(24)22-16-9-5-7-14(10-16)6-4-8-15-11-17(23)20-18(12-15)25-13(2)21-20/h3,5,7,9-12,23H,1,6H2,2H3,(H,22,24)
InChIKeyYQBYRMRQYUIUQW-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.03
Rot. Bonds3

About N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide

N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide (PubChem CID 164981350) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
PubChem CID164981350
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC NameN-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC#Cc2cc(O)c3nc(C)sc3c2)c1
InChIInChI=1S/C20H16N2O2S/c1-3-19(24)22-16-9-5-7-14(10-16)6-4-8-15-11-17(23)20-18(12-15)25-13(2)21-20/h3,5,7,9-12,23H,1,6H2,2H3,(H,22,24)
InChIKeyYQBYRMRQYUIUQW-UHFFFAOYSA-N
XLogP4.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynamide
CID 165057903
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
N-[[3-[3-[4-(difluoromethyl)-2-methyl-1,3-benzothiazol-6-yl]prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
CID 165091982
N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
CID 138714144
N-benzyl-2-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 165087662
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
CID 138714057
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
CID 148985533
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid
CID 171339380
N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421547
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide (CID 164981350) is N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC#Cc2cc(O)c3nc(C)sc3c2)c1.
What is the InChIKey of N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide?
The InChIKey is YQBYRMRQYUIUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-3-19(24)22-16-9-5-7-14(10-16)6-4-8-15-11-17(23)20-18(12-15)25-13(2)21-20/h3,5,7,9-12,23H,1,6H2,2H3,(H,22,24).
What are the key properties of N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide?
N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide has a molecular weight of 348.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164981350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).