7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

C19H14ClN3O3S — CID 10408658

IUPAC7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnc(Nc4ccc(Cl)cc4)s3)ccc12
InChIInChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-22-23-19(27-17)21-13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,21,23)
InChIKeyDMIWQZTVROPWJW-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.93
Rot. Bonds5

About 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 10408658) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID10408658
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnc(Nc4ccc(Cl)cc4)s3)ccc12
InChIInChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-22-23-19(27-17)21-13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,21,23)
InChIKeyDMIWQZTVROPWJW-UHFFFAOYSA-N
XLogP4.93
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (CID 10408658) is 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3nnc(Nc4ccc(Cl)cc4)s3)ccc12.
What is the InChIKey of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is DMIWQZTVROPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-22-23-19(27-17)21-13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 399.86 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 10408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).