5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid

C8H5ClN2O3S2 — CID 63941968

IUPAC5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnsc2Cl)o1
InChIInChI=1S/C8H5ClN2O3S2/c9-7-4(10-11-16-7)3-15-6-2-1-5(14-6)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyZYKMIKQNOYUKFI-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.78
Rot. Bonds4

About 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid

5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 63941968) has the molecular formula C8H5ClN2O3S2 and a molecular weight of 276.73 g/mol. Its IUPAC name is 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID63941968
Molecular FormulaC8H5ClN2O3S2
Molecular Weight276.73 g/mol
Exact Mass275.94
IUPAC Name5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnsc2Cl)o1
InChIInChI=1S/C8H5ClN2O3S2/c9-7-4(10-11-16-7)3-15-6-2-1-5(14-6)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyZYKMIKQNOYUKFI-UHFFFAOYSA-N
XLogP2.78
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid (CID 63941968) is 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2nnsc2Cl)o1.
What is the InChIKey of 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is ZYKMIKQNOYUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S2/c9-7-4(10-11-16-7)3-15-6-2-1-5(14-6)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid?
5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 276.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63941968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).