N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide

C15H14BrN3OS — CID 60954775

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H14BrN3OS/c1-2-19-9-10(16)7-12(19)15(20)17-8-14-18-11-5-3-4-6-13(11)21-14/h3-7,9H,2,8H2,1H3,(H,17,20)
InChIKeyYXDDHCARMIKEOH-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.81
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide (PubChem CID 60954775) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
PubChem CID60954775
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H14BrN3OS/c1-2-19-9-10(16)7-12(19)15(20)17-8-14-18-11-5-3-4-6-13(11)21-14/h3-7,9H,2,8H2,1H3,(H,17,20)
InChIKeyYXDDHCARMIKEOH-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
4-bromo-1-ethyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrrole-2-carboxamide
CID 54902024
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide (CID 60954775) is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
The InChIKey is YXDDHCARMIKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-2-19-9-10(16)7-12(19)15(20)17-8-14-18-11-5-3-4-6-13(11)21-14/h3-7,9H,2,8H2,1H3,(H,17,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide has a molecular weight of 364.27 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 60954775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).