N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide

C14H12ClN3O4S2 — CID 8573539

IUPACN'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSCc1ccc(Cl)s1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4S2/c15-12-5-4-11(24-12)7-23-8-13(19)16-17-14(20)9-2-1-3-10(6-9)18(21)22/h1-6H,7-8H2,(H,16,19)(H,17,20)
InChIKeyWPYHYISHWOOGJT-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.00
Rot. Bonds6

About N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 8573539) has the molecular formula C14H12ClN3O4S2 and a molecular weight of 385.85 g/mol. Its IUPAC name is N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID8573539
Molecular FormulaC14H12ClN3O4S2
Molecular Weight385.85 g/mol
Exact Mass385.00
IUPAC NameN'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSCc1ccc(Cl)s1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O4S2/c15-12-5-4-11(24-12)7-23-8-13(19)16-17-14(20)9-2-1-3-10(6-9)18(21)22/h1-6H,7-8H2,(H,16,19)(H,17,20)
InChIKeyWPYHYISHWOOGJT-UHFFFAOYSA-N
XLogP3.00
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753437
N'-[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 16558931
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 18168702
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51177345
N'-(3,3-diphenylpropanoyl)-3-nitrobenzohydrazide
CID 4023612

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide (CID 8573539) is N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide is O=C(CSCc1ccc(Cl)s1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is WPYHYISHWOOGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S2/c15-12-5-4-11(24-12)7-23-8-13(19)16-17-14(20)9-2-1-3-10(6-9)18(21)22/h1-6H,7-8H2,(H,16,19)(H,17,20).
What are the key properties of N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 385.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 8573539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).