4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide

C13H12BrN5O2S — CID 27683813

IUPAC4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C13H12BrN5O2S/c1-18-6-8(14)4-10(18)12(21)17-16-11(20)5-9-7-19-2-3-22-13(19)15-9/h2-4,6-7H,5H2,1H3,(H,16,20)(H,17,21)
InChIKeyPHDNOUGRVRAUOQ-UHFFFAOYSA-N
MW382.24 g/mol
LogP1.50
Rot. Bonds3

About 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide (PubChem CID 27683813) has the molecular formula C13H12BrN5O2S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide
PubChem CID27683813
Molecular FormulaC13H12BrN5O2S
Molecular Weight382.24 g/mol
Exact Mass380.99
IUPAC Name4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)Cc1cn2ccsc2n1
InChIInChI=1S/C13H12BrN5O2S/c1-18-6-8(14)4-10(18)12(21)17-16-11(20)5-9-7-19-2-3-22-13(19)15-9/h2-4,6-7H,5H2,1H3,(H,16,20)(H,17,21)
InChIKeyPHDNOUGRVRAUOQ-UHFFFAOYSA-N
XLogP1.50
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide (CID 27683813) is 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)Cc1cn2ccsc2n1.
What is the InChIKey of 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide?
The InChIKey is PHDNOUGRVRAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2S/c1-18-6-8(14)4-10(18)12(21)17-16-11(20)5-9-7-19-2-3-22-13(19)15-9/h2-4,6-7H,5H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide has a molecular weight of 382.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 27683813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).