1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide

C21H18N4O4S — CID 162645930

IUPAC1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c(O)c2ccccc21
InChIInChI=1S/C21H18N4O4S/c1-3-25-15-7-5-4-6-14(15)17(26)16(20(25)28)18(27)22-21-24-23-19(30-21)12-8-10-13(29-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,22,24,27)
InChIKeyXAJOKUIZTLHJON-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.51
Rot. Bonds5

About 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide

1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (PubChem CID 162645930) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
PubChem CID162645930
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c(O)c2ccccc21
InChIInChI=1S/C21H18N4O4S/c1-3-25-15-7-5-4-6-14(15)17(26)16(20(25)28)18(27)22-21-24-23-19(30-21)12-8-10-13(29-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,22,24,27)
InChIKeyXAJOKUIZTLHJON-UHFFFAOYSA-N
XLogP3.51
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (CID 162645930) is 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c(O)c2ccccc21.
What is the InChIKey of 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?
The InChIKey is XAJOKUIZTLHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-25-15-7-5-4-6-14(15)17(26)16(20(25)28)18(27)22-21-24-23-19(30-21)12-8-10-13(29-2)11-9-12/h4-11,26H,3H2,1-2H3,(H,22,24,27).
What are the key properties of 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?
1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 162645930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).