2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

C21H18N6O3S2 — CID 10885133

IUPAC2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1
InChIInChI=1S/C21H18N6O3S2/c1-12-23-16-5-3-2-4-15(16)19(30)27(12)22-10-17-24-25-21(32-17)26-18(29)11-31-20(26)13-6-8-14(28)9-7-13/h2-9,20,22,28H,10-11H2,1H3
InChIKeyKRFYAYIWNMJNGF-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.78
Rot. Bonds5

About 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 10885133) has the molecular formula C21H18N6O3S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
PubChem CID10885133
Molecular FormulaC21H18N6O3S2
Molecular Weight466.55 g/mol
Exact Mass466.09
IUPAC Name2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1
InChIInChI=1S/C21H18N6O3S2/c1-12-23-16-5-3-2-4-15(16)19(30)27(12)22-10-17-24-25-21(32-17)26-18(29)11-31-20(26)13-6-8-14(28)9-7-13/h2-9,20,22,28H,10-11H2,1H3
InChIKeyKRFYAYIWNMJNGF-UHFFFAOYSA-N
XLogP2.78
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 10885133) is 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is Cc1nc2ccccc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The InChIKey is KRFYAYIWNMJNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S2/c1-12-23-16-5-3-2-4-15(16)19(30)27(12)22-10-17-24-25-21(32-17)26-18(29)11-31-20(26)13-6-8-14(28)9-7-13/h2-9,20,22,28H,10-11H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 466.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10885133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).