N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide

C16H13BrN2O2S — CID 3331843

IUPACN-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc2nc(C(=O)Nc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C16H13BrN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(19-13)15(20)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H,18,20)
InChIKeyUUAPXWUOSDZLME-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.71
Rot. Bonds4

About N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide

N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide (PubChem CID 3331843) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide
PubChem CID3331843
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC NameN-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc2nc(C(=O)Nc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C16H13BrN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(19-13)15(20)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H,18,20)
InChIKeyUUAPXWUOSDZLME-UHFFFAOYSA-N
XLogP4.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide (CID 3331843) is N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide is CCOc1ccc2nc(C(=O)Nc3ccc(Br)cc3)sc2c1.
What is the InChIKey of N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide?
The InChIKey is UUAPXWUOSDZLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-2-21-12-7-8-13-14(9-12)22-16(19-13)15(20)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H,18,20).
What are the key properties of N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide?
N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide has a molecular weight of 377.26 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-ethoxy-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 3331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).