N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide

C13H13N5O4S3 — CID 29351963

IUPACN'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCCSc1nnc(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N5O4S3/c1-2-23-12-16-17-13(25-12)24-7-10(19)14-15-11(20)8-4-3-5-9(6-8)18(21)22/h3-6H,2,7H2,1H3,(H,14,19)(H,15,20)
InChIKeyDVPQZZDBDBNUTC-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.11
Rot. Bonds7

About N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 29351963) has the molecular formula C13H13N5O4S3 and a molecular weight of 399.48 g/mol. Its IUPAC name is N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID29351963
Molecular FormulaC13H13N5O4S3
Molecular Weight399.48 g/mol
Exact Mass399.01
IUPAC NameN'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCCSc1nnc(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N5O4S3/c1-2-23-12-16-17-13(25-12)24-7-10(19)14-15-11(20)8-4-3-5-9(6-8)18(21)22/h3-6H,2,7H2,1H3,(H,14,19)(H,15,20)
InChIKeyDVPQZZDBDBNUTC-UHFFFAOYSA-N
XLogP2.11
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 672788
N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-3-nitrobenzohydrazide
CID 8573539
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 18168702

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 29351963) is N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide is CCSc1nnc(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is DVPQZZDBDBNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S3/c1-2-23-12-16-17-13(25-12)24-7-10(19)14-15-11(20)8-4-3-5-9(6-8)18(21)22/h3-6H,2,7H2,1H3,(H,14,19)(H,15,20).
What are the key properties of N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 399.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 29351963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).