(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C19H14N2O3S — CID 1311579

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+
InChIKeyCIOABIWMQSVPTA-VQHVLOKHSA-N
MW350.40 g/mol
LogP4.19
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 1311579) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID1311579
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+
InChIKeyCIOABIWMQSVPTA-VQHVLOKHSA-N
XLogP4.19
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673339
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 2090691
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 2444242
3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acrylamide
CID 741152
Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 784187
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 2166356
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
CID 684847
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 735048
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 797725
3-Benzo[1,3]dioxol-5-yl-N-benzothiazol-2-yl-acrylamide
CID 821003

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 1311579) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is CIOABIWMQSVPTA-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 350.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1311579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).