2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide

C13H13BrN2O3S — CID 118609202

IUPAC2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1nc(-c2ccccc2Br)sc1C(=O)N(C)OC
InChIInChI=1S/C13H13BrN2O3S/c1-16(19-3)13(17)10-11(18-2)15-12(20-10)8-6-4-5-7-9(8)14/h4-7H,1-3H3
InChIKeyUWKDMVICNVRNFM-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.21
Rot. Bonds4

About 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide

2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118609202) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID118609202
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1nc(-c2ccccc2Br)sc1C(=O)N(C)OC
InChIInChI=1S/C13H13BrN2O3S/c1-16(19-3)13(17)10-11(18-2)15-12(20-10)8-6-4-5-7-9(8)14/h4-7H,1-3H3
InChIKeyUWKDMVICNVRNFM-UHFFFAOYSA-N
XLogP3.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide (CID 118609202) is 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide is COc1nc(-c2ccccc2Br)sc1C(=O)N(C)OC.
What is the InChIKey of 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UWKDMVICNVRNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16(19-3)13(17)10-11(18-2)15-12(20-10)8-6-4-5-7-9(8)14/h4-7H,1-3H3.
What are the key properties of 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide?
2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 357.23 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118609202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).