6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C17H8Cl3N3O2S — CID 2312673

IUPAC6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nnc(Nc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C17H8Cl3N3O2S/c18-9-2-4-14-8(5-9)6-11(16(24)25-14)15-22-23-17(26-15)21-13-3-1-10(19)7-12(13)20/h1-7H,(H,21,23)
InChIKeyBOHHRLSIRYDAAE-UHFFFAOYSA-N
MW424.70 g/mol
LogP6.02
Rot. Bonds3

About 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 2312673) has the molecular formula C17H8Cl3N3O2S and a molecular weight of 424.70 g/mol. Its IUPAC name is 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID2312673
Molecular FormulaC17H8Cl3N3O2S
Molecular Weight424.70 g/mol
Exact Mass422.94
IUPAC Name6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nnc(Nc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C17H8Cl3N3O2S/c18-9-2-4-14-8(5-9)6-11(16(24)25-14)15-22-23-17(26-15)21-13-3-1-10(19)7-12(13)20/h1-7H,(H,21,23)
InChIKeyBOHHRLSIRYDAAE-UHFFFAOYSA-N
XLogP6.02
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 2312673) is 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is O=c1oc2ccc(Cl)cc2cc1-c1nnc(Nc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is BOHHRLSIRYDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3N3O2S/c18-9-2-4-14-8(5-9)6-11(16(24)25-14)15-22-23-17(26-15)21-13-3-1-10(19)7-12(13)20/h1-7H,(H,21,23).
What are the key properties of 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 424.70 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 2312673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).