5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid

C10H7N5O5S — CID 3276295

IUPAC5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1snnc1C(=O)O
InChIInChI=1S/C10H7N5O5S/c16-9(17)7-8(21-14-13-7)12-10(18)11-5-1-3-6(4-2-5)15(19)20/h1-4H,(H,16,17)(H2,11,12,18)
InChIKeyAEPVJJFXPKHYKZ-UHFFFAOYSA-N
MW309.26 g/mol
LogP1.79
Rot. Bonds4

About 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid

5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid (PubChem CID 3276295) has the molecular formula C10H7N5O5S and a molecular weight of 309.26 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid
PubChem CID3276295
Molecular FormulaC10H7N5O5S
Molecular Weight309.26 g/mol
Exact Mass309.02
IUPAC Name5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1snnc1C(=O)O
InChIInChI=1S/C10H7N5O5S/c16-9(17)7-8(21-14-13-7)12-10(18)11-5-1-3-6(4-2-5)15(19)20/h1-4H,(H,16,17)(H2,11,12,18)
InChIKeyAEPVJJFXPKHYKZ-UHFFFAOYSA-N
XLogP1.79
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[(4-nitrobenzoyl)amino]thiadiazole-4-carboxamide
CID 5212421
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(4-nitrophenyl)-3-(1,2-oxazol-5-yl)urea
CID 108814006
1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea
CID 46261952
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
1-[4-(2-anilino-4-pyridinyl)-2-pyridinyl]-3-(4-nitrophenyl)urea
CID 67062216
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid (CID 3276295) is 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1snnc1C(=O)O.
What is the InChIKey of 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid?
The InChIKey is AEPVJJFXPKHYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O5S/c16-9(17)7-8(21-14-13-7)12-10(18)11-5-1-3-6(4-2-5)15(19)20/h1-4H,(H,16,17)(H2,11,12,18).
What are the key properties of 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid?
5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid has a molecular weight of 309.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)carbamoylamino]thiadiazole-4-carboxylic acid is sourced from PubChem (CID 3276295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).