N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide

C21H18N4O3S — CID 39968086

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C21H18N4O3S/c1-25-12-6-10-17(25)20(27)24-23-19(26)15-8-3-2-7-14(15)13-29-21-22-16-9-4-5-11-18(16)28-21/h2-12H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyYERVHSDGDDVVTB-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.53
Rot. Bonds5

About N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 39968086) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID39968086
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C21H18N4O3S/c1-25-12-6-10-17(25)20(27)24-23-19(26)15-8-3-2-7-14(15)13-29-21-22-16-9-4-5-11-18(16)28-21/h2-12H,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyYERVHSDGDDVVTB-UHFFFAOYSA-N
XLogP3.53
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.53
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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
CID 26239801
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide (CID 39968086) is N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide is Cn1cccc1C(=O)NNC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is YERVHSDGDDVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-25-12-6-10-17(25)20(27)24-23-19(26)15-8-3-2-7-14(15)13-29-21-22-16-9-4-5-11-18(16)28-21/h2-12H,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 406.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 39968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).