3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one

C19H11ClF3N3O3S — CID 3309785

IUPAC3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nnc(Nc4cc(C(F)(F)F)ccc4Cl)s3)cc2c1
InChIInChI=1S/C19H11ClF3N3O3S/c1-28-11-3-5-15-9(6-11)7-12(17(27)29-15)16-25-26-18(30-16)24-14-8-10(19(21,22)23)2-4-13(14)20/h2-8H,1H3,(H,24,26)
InChIKeyATQOOOMNIBWFCZ-UHFFFAOYSA-N
MW453.83 g/mol
LogP5.74
Rot. Bonds4

About 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one

3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one (PubChem CID 3309785) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
PubChem CID3309785
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nnc(Nc4cc(C(F)(F)F)ccc4Cl)s3)cc2c1
InChIInChI=1S/C19H11ClF3N3O3S/c1-28-11-3-5-15-9(6-11)7-12(17(27)29-15)16-25-26-18(30-16)24-14-8-10(19(21,22)23)2-4-13(14)20/h2-8H,1H3,(H,24,26)
InChIKeyATQOOOMNIBWFCZ-UHFFFAOYSA-N
XLogP5.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 55.74
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 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one (CID 3309785) is 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3nnc(Nc4cc(C(F)(F)F)ccc4Cl)s3)cc2c1.
What is the InChIKey of 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The InChIKey is ATQOOOMNIBWFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c1-28-11-3-5-15-9(6-11)7-12(17(27)29-15)16-25-26-18(30-16)24-14-8-10(19(21,22)23)2-4-13(14)20/h2-8H,1H3,(H,24,26).
What are the key properties of 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one has a molecular weight of 453.83 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 3309785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).