3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide

C20H19N3O2S — CID 76868037

IUPAC3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H19N3O2S/c1-2-21-20(25)15-7-5-6-14(12-15)13-22-18(24)10-11-19-23-16-8-3-4-9-17(16)26-19/h3-12H,2,13H2,1H3,(H,21,25)(H,22,24)
InChIKeyKSEWWCCPVDPNMH-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.38
Rot. Bonds6

About 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide

3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide (PubChem CID 76868037) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
PubChem CID76868037
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)C=Cc2nc3ccccc3s2)c1
InChIInChI=1S/C20H19N3O2S/c1-2-21-20(25)15-7-5-6-14(12-15)13-22-18(24)10-11-19-23-16-8-3-4-9-17(16)26-19/h3-12H,2,13H2,1H3,(H,21,25)(H,22,24)
InChIKeyKSEWWCCPVDPNMH-UHFFFAOYSA-N
XLogP3.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide
CID 131903039
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide (CID 76868037) is 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CNC(=O)C=Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide?
The InChIKey is KSEWWCCPVDPNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-21-20(25)15-7-5-6-14(12-15)13-22-18(24)10-11-19-23-16-8-3-4-9-17(16)26-19/h3-12H,2,13H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide?
3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide has a molecular weight of 365.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 76868037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).