N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

C15H16BrN3O3S — CID 25163419

IUPACN'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Br)cc1)CS2
InChIInChI=1S/C15H16BrN3O3S/c1-15-7-6-12(20)19(15)11(8-23-15)14(22)18-17-13(21)9-2-4-10(16)5-3-9/h2-5,11H,6-8H2,1H3,(H,17,21)(H,18,22)
InChIKeyFIOIWOPEGXSWNR-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.66
Rot. Bonds2

About N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (PubChem CID 25163419) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
PubChem CID25163419
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC NameN'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Br)cc1)CS2
InChIInChI=1S/C15H16BrN3O3S/c1-15-7-6-12(20)19(15)11(8-23-15)14(22)18-17-13(21)9-2-4-10(16)5-3-9/h2-5,11H,6-8H2,1H3,(H,17,21)(H,18,22)
InChIKeyFIOIWOPEGXSWNR-UHFFFAOYSA-N
XLogP1.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The IUPAC name of N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (CID 25163419) is N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The canonical SMILES for N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Br)cc1)CS2.
What is the InChIKey of N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The InChIKey is FIOIWOPEGXSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-15-7-6-12(20)19(15)11(8-23-15)14(22)18-17-13(21)9-2-4-10(16)5-3-9/h2-5,11H,6-8H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide has a molecular weight of 398.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromobenzoyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is sourced from PubChem (CID 25163419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).