2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid

C21H15N5O6S — CID 18344966

IUPAC2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
SMILESO=C(Nc1nnc(NC(C(=O)O)c2cccc3c2OCO3)s1)c1ccc2cccnc2c1O
InChIInChI=1S/C21H15N5O6S/c27-16-12(7-6-10-3-2-8-22-14(10)16)18(28)24-21-26-25-20(33-21)23-15(19(29)30)11-4-1-5-13-17(11)32-9-31-13/h1-8,15,27H,9H2,(H,23,25)(H,29,30)(H,24,26,28)
InChIKeyNMGYRAKQSOWOFN-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.01
Rot. Bonds6

About 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid

2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid (PubChem CID 18344966) has the molecular formula C21H15N5O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
PubChem CID18344966
Molecular FormulaC21H15N5O6S
Molecular Weight465.45 g/mol
Exact Mass465.07
IUPAC Name2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid
SMILESO=C(Nc1nnc(NC(C(=O)O)c2cccc3c2OCO3)s1)c1ccc2cccnc2c1O
InChIInChI=1S/C21H15N5O6S/c27-16-12(7-6-10-3-2-8-22-14(10)16)18(28)24-21-26-25-20(33-21)23-15(19(29)30)11-4-1-5-13-17(11)32-9-31-13/h1-8,15,27H,9H2,(H,23,25)(H,29,30)(H,24,26,28)
InChIKeyNMGYRAKQSOWOFN-UHFFFAOYSA-N
XLogP3.01
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid (CID 18344966) is 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid is O=C(Nc1nnc(NC(C(=O)O)c2cccc3c2OCO3)s1)c1ccc2cccnc2c1O.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The InChIKey is NMGYRAKQSOWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O6S/c27-16-12(7-6-10-3-2-8-22-14(10)16)18(28)24-21-26-25-20(33-21)23-15(19(29)30)11-4-1-5-13-17(11)32-9-31-13/h1-8,15,27H,9H2,(H,23,25)(H,29,30)(H,24,26,28).
What are the key properties of 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid?
2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid has a molecular weight of 465.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid is sourced from PubChem (CID 18344966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).