N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide

C24H22N4O3S — CID 16573751

IUPACN'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C24H22N4O3S/c1-15-7-8-16(2)27(15)18-11-9-17(10-12-18)22(30)25-26-23(31)24-14-13-21(29)28(24)19-5-3-4-6-20(19)32-24/h3-12H,13-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyAKEWIECMDURGQN-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.48
Rot. Bonds3

About N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide

N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide (PubChem CID 16573751) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
PubChem CID16573751
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIInChI=1S/C24H22N4O3S/c1-15-7-8-16(2)27(15)18-11-9-17(10-12-18)22(30)25-26-23(31)24-14-13-21(29)28(24)19-5-3-4-6-20(19)32-24/h3-12H,13-14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyAKEWIECMDURGQN-UHFFFAOYSA-N
XLogP3.48
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The IUPAC name of N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide (CID 16573751) is N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide.
What is the SMILES notation for N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The canonical SMILES for N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide is Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C23CCC(=O)N2c2ccccc2S3)cc1.
What is the InChIKey of N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
The InChIKey is AKEWIECMDURGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-7-8-16(2)27(15)18-11-9-17(10-12-18)22(30)25-26-23(31)24-14-13-21(29)28(24)19-5-3-4-6-20(19)32-24/h3-12H,13-14H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide?
N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide has a molecular weight of 446.53 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide is sourced from PubChem (CID 16573751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).