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

C19H14ClN3O4S — CID 3304590

IUPAC3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nnc(Nc4cc(Cl)ccc4OC)s3)cc2c1
InChIInChI=1S/C19H14ClN3O4S/c1-25-12-4-6-15-10(7-12)8-13(18(24)27-15)17-22-23-19(28-17)21-14-9-11(20)3-5-16(14)26-2/h3-9H,1-2H3,(H,21,23)
InChIKeyWKQSIUPORPMNFU-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.73
Rot. Bonds5

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

3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one (PubChem CID 3304590) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
PubChem CID3304590
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nnc(Nc4cc(Cl)ccc4OC)s3)cc2c1
InChIInChI=1S/C19H14ClN3O4S/c1-25-12-4-6-15-10(7-12)8-13(18(24)27-15)17-22-23-19(28-17)21-14-9-11(20)3-5-16(14)26-2/h3-9H,1-2H3,(H,21,23)
InChIKeyWKQSIUPORPMNFU-UHFFFAOYSA-N
XLogP4.73
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3309785
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2312673
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
6-methoxy-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1253888
6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 2307482
N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908750
6-methoxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 657928
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one (CID 3304590) is 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3nnc(Nc4cc(Cl)ccc4OC)s3)cc2c1.
What is the InChIKey of 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
The InChIKey is WKQSIUPORPMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-25-12-4-6-15-10(7-12)8-13(18(24)27-15)17-22-23-19(28-17)21-14-9-11(20)3-5-16(14)26-2/h3-9H,1-2H3,(H,21,23).
What are the key properties of 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one?
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one has a molecular weight of 415.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 3304590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).