4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid

C17H16N4O3S2 — CID 57027446

IUPAC4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid
SMILESO=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H16N4O3S2/c22-15(13-6-8-14(9-7-13)26(23)24)19-17-21-20-16(25-17)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,23,24)(H,19,21,22)
InChIKeyGXERJKYVKSGQFJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.03
Rot. Bonds7

About 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid

4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid (PubChem CID 57027446) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid
PubChem CID57027446
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid
SMILESO=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H16N4O3S2/c22-15(13-6-8-14(9-7-13)26(23)24)19-17-21-20-16(25-17)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,23,24)(H,19,21,22)
InChIKeyGXERJKYVKSGQFJ-UHFFFAOYSA-N
XLogP3.03
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid?
The IUPAC name of 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid (CID 57027446) is 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid.
What is the SMILES notation for 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid?
The canonical SMILES for 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid is O=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid?
The InChIKey is GXERJKYVKSGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c22-15(13-6-8-14(9-7-13)26(23)24)19-17-21-20-16(25-17)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,23,24)(H,19,21,22).
What are the key properties of 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid?
4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid has a molecular weight of 388.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfinic acid is sourced from PubChem (CID 57027446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).