(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C19H16N2O4S — CID 1294380

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b8-4+
InChIKeyIBTWQCSNEXEGSY-XBXARRHUSA-N
MW368.41 g/mol
LogP4.08
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 1294380) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID1294380
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b8-4+
InChIKeyIBTWQCSNEXEGSY-XBXARRHUSA-N
XLogP4.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N1-(1,3-benzothiazol-2-yl)-2-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxy}acetamide
CID 60143342
N1-(6-fluoro-1,3-benzothiazol-2-yl)-2-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)-1-ethenyl]phenoxyacetamide
CID 60148069
Benzothiazol-2-yl-(3,4-dimethoxy-benzyl)-amine
CID 956331
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methoxybenzamide
CID 7189882
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
2-Propenamide, 2-cyano-N-(6-methoxy-2-benzothiazolyl)-3-phenyl-
CID 5469111
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)phenoxy]-N-(benzothiazol-2-yl)acetamide (3i)
CID 46947464
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 2596914
3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acrylamide
CID 741152
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 1294380) is (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IBTWQCSNEXEGSY-XBXARRHUSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-23-13-5-6-14-17(10-13)26-19(20-14)21-18(22)8-4-12-3-7-15-16(9-12)25-11-24-15/h3-10H,2,11H2,1H3,(H,20,21,22)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1294380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).