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

C20H16ClN3O3S — CID 71460855

IUPAC7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc(Nc4ccc(Cl)cc4)s3)cc2oc1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-23-24-20(28-18)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyOGWLBGOQYRRHHE-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.24
Rot. Bonds5

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

7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 71460855) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID71460855
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc(Nc4ccc(Cl)cc4)s3)cc2oc1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-23-24-20(28-18)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyOGWLBGOQYRRHHE-UHFFFAOYSA-N
XLogP5.24
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.24
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]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one (CID 71460855) is 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCc3nnc(Nc4ccc(Cl)cc4)s3)cc2oc1=O.
What is the InChIKey of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is OGWLBGOQYRRHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-23-24-20(28-18)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of 7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 413.89 g/mol, XLogP of 5.24, 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]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 71460855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).