(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C19H18N2OS — CID 960157

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2OS/c1-13(2)15-10-7-14(8-11-15)9-12-18(22)21-19-20-16-5-3-4-6-17(16)23-19/h3-13H,1-2H3,(H,20,21,22)/b12-9+
InChIKeyWLKJPPBRWCEXGF-FMIVXFBMSA-N
MW322.43 g/mol
LogP5.07
Rot. Bonds4

About (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 960157) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID960157
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H18N2OS/c1-13(2)15-10-7-14(8-11-15)9-12-18(22)21-19-20-16-5-3-4-6-17(16)23-19/h3-13H,1-2H3,(H,20,21,22)/b12-9+
InChIKeyWLKJPPBRWCEXGF-FMIVXFBMSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 75390828
(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858919
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 40604034
N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
N-[6-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127378
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 960157) is (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is WLKJPPBRWCEXGF-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13(2)15-10-7-14(8-11-15)9-12-18(22)21-19-20-16-5-3-4-6-17(16)23-19/h3-13H,1-2H3,(H,20,21,22)/b12-9+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 322.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 960157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).