N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide

C21H15BrN2O4S — CID 155560482

IUPACN-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C21H15BrN2O4S/c1-12-19(29-21(23-12)24-20(26)13-5-3-2-4-6-13)16(25)8-7-14-9-17-18(10-15(14)22)28-11-27-17/h2-10H,11H2,1H3,(H,23,24,26)/b8-7+
InChIKeyFHVIYLBVCNMPPN-BQYQJAHWSA-N
MW471.33 g/mol
LogP5.09
Rot. Bonds5

About N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide

N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 155560482) has the molecular formula C21H15BrN2O4S and a molecular weight of 471.33 g/mol. Its IUPAC name is N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID155560482
Molecular FormulaC21H15BrN2O4S
Molecular Weight471.33 g/mol
Exact Mass469.99
IUPAC NameN-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C21H15BrN2O4S/c1-12-19(29-21(23-12)24-20(26)13-5-3-2-4-6-13)16(25)8-7-14-9-17-18(10-15(14)22)28-11-27-17/h2-10H,11H2,1H3,(H,23,24,26)/b8-7+
InChIKeyFHVIYLBVCNMPPN-BQYQJAHWSA-N
XLogP5.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide (CID 155560482) is N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is FHVIYLBVCNMPPN-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H15BrN2O4S/c1-12-19(29-21(23-12)24-20(26)13-5-3-2-4-6-13)16(25)8-7-14-9-17-18(10-15(14)22)28-11-27-17/h2-10H,11H2,1H3,(H,23,24,26)/b8-7+.
What are the key properties of N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide?
N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 471.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 155560482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).