(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C25H22N2O2S — CID 108767875

IUPAC(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H22N2O2S/c1-2-18-10-14-22-23(16-18)30-25(26-22)27-24(28)15-11-19-8-12-21(13-9-19)29-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,26,27,28)/b15-11+
InChIKeyONEMTJLQDMNFCR-RVDMUPIBSA-N
MW414.53 g/mol
LogP6.09
Rot. Bonds7

About (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 108767875) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID108767875
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H22N2O2S/c1-2-18-10-14-22-23(16-18)30-25(26-22)27-24(28)15-11-19-8-12-21(13-9-19)29-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,26,27,28)/b15-11+
InChIKeyONEMTJLQDMNFCR-RVDMUPIBSA-N
XLogP6.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.09
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)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 3276839
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 108767875) is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is CCc1ccc2nc(NC(=O)/C=C/c3ccc(OCc4ccccc4)cc3)sc2c1.
What is the InChIKey of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is ONEMTJLQDMNFCR-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-2-18-10-14-22-23(16-18)30-25(26-22)27-24(28)15-11-19-8-12-21(13-9-19)29-17-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,26,27,28)/b15-11+.
What are the key properties of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108767875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).