4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C14H10N4O3S3 — CID 51199280

IUPAC4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3S3/c19-12(9-3-5-10(6-4-9)18(20)21)15-13-16-17-14(24-13)23-8-11-2-1-7-22-11/h1-7H,8H2,(H,15,16,19)
InChIKeyLXRXTGMKUSQIEY-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.05
Rot. Bonds6

About 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 51199280) has the molecular formula C14H10N4O3S3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID51199280
Molecular FormulaC14H10N4O3S3
Molecular Weight378.46 g/mol
Exact Mass377.99
IUPAC Name4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccs2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3S3/c19-12(9-3-5-10(6-4-9)18(20)21)15-13-16-17-14(24-13)23-8-11-2-1-7-22-11/h1-7H,8H2,(H,15,16,19)
InChIKeyLXRXTGMKUSQIEY-UHFFFAOYSA-N
XLogP4.05
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
CID 55505406
4-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832986
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 51199280) is 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2cccs2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LXRXTGMKUSQIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S3/c19-12(9-3-5-10(6-4-9)18(20)21)15-13-16-17-14(24-13)23-8-11-2-1-7-22-11/h1-7H,8H2,(H,15,16,19).
What are the key properties of 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 378.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 51199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).