methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate

C22H19N5O4S — CID 18345019

IUPACmethyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C22H19N5O4S/c1-31-20(30)16(12-13-6-3-2-4-7-13)24-21-26-27-22(32-21)25-19(29)15-10-9-14-8-5-11-23-17(14)18(15)28/h2-11,16,28H,12H2,1H3,(H,24,26)(H,25,27,29)
InChIKeyCGQMLMYCPAPZFL-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.24
Rot. Bonds7

About methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate

methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate (PubChem CID 18345019) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate
PubChem CID18345019
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Namemethyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1
InChIInChI=1S/C22H19N5O4S/c1-31-20(30)16(12-13-6-3-2-4-7-13)24-21-26-27-22(32-21)25-19(29)15-10-9-14-8-5-11-23-17(14)18(15)28/h2-11,16,28H,12H2,1H3,(H,24,26)(H,25,27,29)
InChIKeyCGQMLMYCPAPZFL-UHFFFAOYSA-N
XLogP3.24
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate (CID 18345019) is methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1.
What is the InChIKey of methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate?
The InChIKey is CGQMLMYCPAPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-31-20(30)16(12-13-6-3-2-4-7-13)24-21-26-27-22(32-21)25-19(29)15-10-9-14-8-5-11-23-17(14)18(15)28/h2-11,16,28H,12H2,1H3,(H,24,26)(H,25,27,29).
What are the key properties of methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate?
methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate has a molecular weight of 449.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18345019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).