3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid

C10H6Cl2N4O3S — CID 114913171

IUPAC3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cnns1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H6Cl2N4O3S/c11-4-1-5(9(17)18)8(6(12)2-4)15-10(19)14-7-3-13-16-20-7/h1-3H,(H,17,18)(H2,14,15,19)
InChIKeyYRNONTGSWYEBCJ-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.19
Rot. Bonds3

About 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid

3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid (PubChem CID 114913171) has the molecular formula C10H6Cl2N4O3S and a molecular weight of 333.16 g/mol. Its IUPAC name is 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid
PubChem CID114913171
Molecular FormulaC10H6Cl2N4O3S
Molecular Weight333.16 g/mol
Exact Mass331.95
IUPAC Name3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cnns1)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H6Cl2N4O3S/c11-4-1-5(9(17)18)8(6(12)2-4)15-10(19)14-7-3-13-16-20-7/h1-3H,(H,17,18)(H2,14,15,19)
InChIKeyYRNONTGSWYEBCJ-UHFFFAOYSA-N
XLogP3.19
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid (CID 114913171) is 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid is O=C(Nc1cnns1)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid?
The InChIKey is YRNONTGSWYEBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O3S/c11-4-1-5(9(17)18)8(6(12)2-4)15-10(19)14-7-3-13-16-20-7/h1-3H,(H,17,18)(H2,14,15,19).
What are the key properties of 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid?
3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid has a molecular weight of 333.16 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(thiadiazol-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).