(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C21H18N2O2S2 — CID 30713222

IUPAC(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cc2nc(N(Cc3ccco3)C(=O)/C=C/c3cccs3)sc2cc1C
InChIInChI=1S/C21H18N2O2S2/c1-14-11-18-19(12-15(14)2)27-21(22-18)23(13-16-5-3-9-25-16)20(24)8-7-17-6-4-10-26-17/h3-12H,13H2,1-2H3/b8-7+
InChIKeyOFUCSTBZIVMPOV-BQYQJAHWSA-N
MW394.52 g/mol
LogP5.81
Rot. Bonds5

About (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 30713222) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID30713222
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cc2nc(N(Cc3ccco3)C(=O)/C=C/c3cccs3)sc2cc1C
InChIInChI=1S/C21H18N2O2S2/c1-14-11-18-19(12-15(14)2)27-21(22-18)23(13-16-5-3-9-25-16)20(24)8-7-17-6-4-10-26-17/h3-12H,13H2,1-2H3/b8-7+
InChIKeyOFUCSTBZIVMPOV-BQYQJAHWSA-N
XLogP5.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30708695
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,5-dimethylbenzamide
CID 30713409
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30713523
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 30713066
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949618
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]ethyl]azanium
CID 7207995
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30709085
(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 7512519

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 30713222) is (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is Cc1cc2nc(N(Cc3ccco3)C(=O)/C=C/c3cccs3)sc2cc1C.
What is the InChIKey of (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OFUCSTBZIVMPOV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-11-18-19(12-15(14)2)27-21(22-18)23(13-16-5-3-9-25-16)20(24)8-7-17-6-4-10-26-17/h3-12H,13H2,1-2H3/b8-7+.
What are the key properties of (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 30713222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).