5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide

C22H17BrN2O2S — CID 4595705

IUPAC5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide
SMILESC=CCN(C(=O)c1oc2ccc(Br)cc2c1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H17BrN2O2S/c1-3-11-25(22-24-18(13-28-22)15-7-5-4-6-8-15)21(26)20-14(2)17-12-16(23)9-10-19(17)27-20/h3-10,12-13H,1,11H2,2H3
InChIKeyBNCVYNNGJZARIU-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.46
Rot. Bonds5

About 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide (PubChem CID 4595705) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide
PubChem CID4595705
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide
SMILESC=CCN(C(=O)c1oc2ccc(Br)cc2c1C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H17BrN2O2S/c1-3-11-25(22-24-18(13-28-22)15-7-5-4-6-8-15)21(26)20-14(2)17-12-16(23)9-10-19(17)27-20/h3-10,12-13H,1,11H2,2H3
InChIKeyBNCVYNNGJZARIU-UHFFFAOYSA-N
XLogP6.46
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
3,5-difluoro-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 8840086
4-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 24591343
5-bromo-N-ethyl-3-methyl-N-phenyl-1-benzofuran-2-carboxamide
CID 18190752
5,7-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26212452
4,5-dichloro-1-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrole-2-carboxamide
CID 55600754
3-benzamido-4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 55630363
3-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 3298434
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
methyl N-[4-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]phenyl]carbamate
CID 39992831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide (CID 4595705) is 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide is C=CCN(C(=O)c1oc2ccc(Br)cc2c1C)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The InChIKey is BNCVYNNGJZARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-3-11-25(22-24-18(13-28-22)15-7-5-4-6-8-15)21(26)20-14(2)17-12-16(23)9-10-19(17)27-20/h3-10,12-13H,1,11H2,2H3.
What are the key properties of 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide has a molecular weight of 453.36 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4595705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).