4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

C13H11BrClN3O2S — CID 31421529

IUPAC4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1ccccc1Cl)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H11BrClN3O2S/c14-8-5-10(16-6-8)13(20)18-17-12(19)7-21-11-4-2-1-3-9(11)15/h1-6,16H,7H2,(H,17,19)(H,18,20)
InChIKeyHUAYFYJXIAMKGA-UHFFFAOYSA-N
MW388.67 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 31421529) has the molecular formula C13H11BrClN3O2S and a molecular weight of 388.67 g/mol. Its IUPAC name is 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID31421529
Molecular FormulaC13H11BrClN3O2S
Molecular Weight388.67 g/mol
Exact Mass386.94
IUPAC Name4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1ccccc1Cl)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H11BrClN3O2S/c14-8-5-10(16-6-8)13(20)18-17-12(19)7-21-11-4-2-1-3-9(11)15/h1-6,16H,7H2,(H,17,19)(H,18,20)
InChIKeyHUAYFYJXIAMKGA-UHFFFAOYSA-N
XLogP2.98
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9255783
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1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[1-(2-chlorophenyl)ethyl]urea
CID 17426044
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
CID 25444239
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385
N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
CID 9256165
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30109513
4-bromo-N'-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256039
4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421632
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256237

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (CID 31421529) is 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is O=C(CSc1ccccc1Cl)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is HUAYFYJXIAMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2S/c14-8-5-10(16-6-8)13(20)18-17-12(19)7-21-11-4-2-1-3-9(11)15/h1-6,16H,7H2,(H,17,19)(H,18,20).
What are the key properties of 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 388.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 31421529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).