(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C26H22N2O6S — CID 155814541

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C(=C/c3ccc4c(c3)OCO4)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H22N2O6S/c1-30-17-6-7-19-24(13-17)35-26(27-19)28-25(29)18(16-5-9-20(31-2)22(12-16)32-3)10-15-4-8-21-23(11-15)34-14-33-21/h4-13H,14H2,1-3H3,(H,27,28,29)/b18-10+
InChIKeyUAJDCDNICJFUDI-VCHYOVAHSA-N
MW490.54 g/mol
LogP5.23
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 155814541) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID155814541
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc2nc(NC(=O)/C(=C/c3ccc4c(c3)OCO4)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H22N2O6S/c1-30-17-6-7-19-24(13-17)35-26(27-19)28-25(29)18(16-5-9-20(31-2)22(12-16)32-3)10-15-4-8-21-23(11-15)34-14-33-21/h4-13H,14H2,1-3H3,(H,27,28,29)/b18-10+
InChIKeyUAJDCDNICJFUDI-VCHYOVAHSA-N
XLogP5.23
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
CID 108767831
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 155814541) is (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc2nc(NC(=O)/C(=C/c3ccc4c(c3)OCO4)c3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is UAJDCDNICJFUDI-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-30-17-6-7-19-24(13-17)35-26(27-19)28-25(29)18(16-5-9-20(31-2)22(12-16)32-3)10-15-4-8-21-23(11-15)34-14-33-21/h4-13H,14H2,1-3H3,(H,27,28,29)/b18-10+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 490.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 155814541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).