4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid

C11H10N4O4S2 — CID 104500013

IUPAC4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
SMILESCN(C)c1nnc(Sc2ccc(C(=O)O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N4O4S2/c1-14(2)10-12-13-11(21-10)20-6-3-4-7(9(16)17)8(5-6)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyNBUOGOONQBDSRD-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.36
Rot. Bonds5

About 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid (PubChem CID 104500013) has the molecular formula C11H10N4O4S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
PubChem CID104500013
Molecular FormulaC11H10N4O4S2
Molecular Weight326.36 g/mol
Exact Mass326.01
IUPAC Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
SMILESCN(C)c1nnc(Sc2ccc(C(=O)O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N4O4S2/c1-14(2)10-12-13-11(21-10)20-6-3-4-7(9(16)17)8(5-6)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyNBUOGOONQBDSRD-UHFFFAOYSA-N
XLogP2.36
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104529956
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-2-carboxylic acid
CID 63736937
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-4-methoxybenzoic acid
CID 81309694
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 80883841
5-chloro-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-4-carboxylic acid
CID 114920144
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
4-methylperoxysulfanyl-2-nitrobenzoic acid
CID 58981400
5-(4-aminophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737803
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-4-carboxylic acid
CID 63739046
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
3-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one
CID 63738178

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid (CID 104500013) is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid is CN(C)c1nnc(Sc2ccc(C(=O)O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid?
The InChIKey is NBUOGOONQBDSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S2/c1-14(2)10-12-13-11(21-10)20-6-3-4-7(9(16)17)8(5-6)15(18)19/h3-5H,1-2H3,(H,16,17).
What are the key properties of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid?
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid has a molecular weight of 326.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 104500013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).