(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C20H19N3OS — CID 9112095

IUPAC(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(C#N)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C20H19N3OS/c1-2-13-23(20-22-17-5-3-4-6-18(17)25-20)19(24)12-11-15-7-9-16(14-21)10-8-15/h2,7-12H,1,3-6,13H2/b12-11+
InChIKeyGOUMZFOGNZRRCL-VAWYXSNFSA-N
MW349.46 g/mol
LogP4.13
Rot. Bonds5

About (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 9112095) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID9112095
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(C#N)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C20H19N3OS/c1-2-13-23(20-22-17-5-3-4-6-18(17)25-20)19(24)12-11-15-7-9-16(14-21)10-8-15/h2,7-12H,1,3-6,13H2/b12-11+
InChIKeyGOUMZFOGNZRRCL-VAWYXSNFSA-N
XLogP4.13
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 8501451
2-(2-methoxyphenoxy)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 52892901
2-(2-chlorophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 55478460
2-(9-oxoacridin-10-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 43038353
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 120918618
7-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 17448826
3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 29428039
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46690274
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 26883698
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 38916336
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 55329876

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 9112095) is (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is C=CCN(C(=O)/C=C/c1ccc(C#N)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is GOUMZFOGNZRRCL-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-2-13-23(20-22-17-5-3-4-6-18(17)25-20)19(24)12-11-15-7-9-16(14-21)10-8-15/h2,7-12H,1,3-6,13H2/b12-11+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 9112095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).