(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide

C21H21N3O2S — CID 9406557

IUPAC(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-14(20-23-17-11-7-8-12-19(17)27-20)24(3)21(26)18(22-15(2)25)13-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,22,25)/b18-13-/t14-/m0/s1
InChIKeyWIESRENQGJKKSK-RVAQLADHSA-N
MW379.49 g/mol
LogP3.99
Rot. Bonds5

About (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide

(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide (PubChem CID 9406557) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
PubChem CID9406557
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O2S/c1-14(20-23-17-11-7-8-12-19(17)27-20)24(3)21(26)18(22-15(2)25)13-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,22,25)/b18-13-/t14-/m0/s1
InChIKeyWIESRENQGJKKSK-RVAQLADHSA-N
XLogP3.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.99
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

(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
CID 9406511
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide (CID 9406557) is (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide is CC(=O)N/C(=C\c1ccccc1)C(=O)N(C)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide?
The InChIKey is WIESRENQGJKKSK-RVAQLADHSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(20-23-17-11-7-8-12-19(17)27-20)24(3)21(26)18(22-15(2)25)13-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,22,25)/b18-13-/t14-/m0/s1.
What are the key properties of (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide?
(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 9406557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).