(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

C22H16F3N5O7S — CID 67590838

IUPAC(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H](Nc1nnc(Nc2ccc3cccnc3c2O)s1)c1cccc2c1OCO2
InChIInChI=1S/C20H15N5O5S.C2HF3O2/c26-16-12(7-6-10-3-2-8-21-14(10)16)22-19-24-25-20(31-19)23-15(18(27)28)11-4-1-5-13-17(11)30-9-29-13;3-2(4,5)1(6)7/h1-8,15,26H,9H2,(H,22,24)(H,23,25)(H,27,28);(H,6,7)/t15-;/m0./s1
InChIKeyYXFGATPGMCXMFM-RSAXXLAASA-N
MW551.46 g/mol
LogP4.14
Rot. Bonds6

About (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67590838) has the molecular formula C22H16F3N5O7S and a molecular weight of 551.46 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67590838
Molecular FormulaC22H16F3N5O7S
Molecular Weight551.46 g/mol
Exact Mass551.07
IUPAC Name(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@@H](Nc1nnc(Nc2ccc3cccnc3c2O)s1)c1cccc2c1OCO2
InChIInChI=1S/C20H15N5O5S.C2HF3O2/c26-16-12(7-6-10-3-2-8-21-14(10)16)22-19-24-25-20(31-19)23-15(18(27)28)11-4-1-5-13-17(11)30-9-29-13;3-2(4,5)1(6)7/h1-8,15,26H,9H2,(H,22,24)(H,23,25)(H,27,28);(H,6,7)/t15-;/m0./s1
InChIKeyYXFGATPGMCXMFM-RSAXXLAASA-N
XLogP4.14
TPSA176.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 67590838) is (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@@H](Nc1nnc(Nc2ccc3cccnc3c2O)s1)c1cccc2c1OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YXFGATPGMCXMFM-RSAXXLAASA-N. The full InChI is InChI=1S/C20H15N5O5S.C2HF3O2/c26-16-12(7-6-10-3-2-8-21-14(10)16)22-19-24-25-20(31-19)23-15(18(27)28)11-4-1-5-13-17(11)30-9-29-13;3-2(4,5)1(6)7/h1-8,15,26H,9H2,(H,22,24)(H,23,25)(H,27,28);(H,6,7)/t15-;/m0./s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 551.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-4-yl)-2-[[5-[(8-hydroxyquinolin-7-yl)amino]-1,3,4-thiadiazol-2-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67590838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).