(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid

C19H16N4O5S — CID 54392879

IUPAC(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid
SMILESNC(=S)c1ccc(-c2cn3ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc3n2)cc1
InChIInChI=1S/C19H16N4O5S/c20-17(29)11-3-1-10(2-4-11)14-9-23-6-5-12(7-15(23)21-14)18(26)22-13(19(27)28)8-16(24)25/h1-7,9,13H,8H2,(H2,20,29)(H,22,26)(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyVHXHISBSMCUQNV-CYBMUJFWSA-N
MW412.43 g/mol
LogP1.29
Rot. Bonds7

About (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid

(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid (PubChem CID 54392879) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid
PubChem CID54392879
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid
SMILESNC(=S)c1ccc(-c2cn3ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc3n2)cc1
InChIInChI=1S/C19H16N4O5S/c20-17(29)11-3-1-10(2-4-11)14-9-23-6-5-12(7-15(23)21-14)18(26)22-13(19(27)28)8-16(24)25/h1-7,9,13H,8H2,(H2,20,29)(H,22,26)(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyVHXHISBSMCUQNV-CYBMUJFWSA-N
XLogP1.29
TPSA147.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid (CID 54392879) is (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid is NC(=S)c1ccc(-c2cn3ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc3n2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid?
The InChIKey is VHXHISBSMCUQNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16N4O5S/c20-17(29)11-3-1-10(2-4-11)14-9-23-6-5-12(7-15(23)21-14)18(26)22-13(19(27)28)8-16(24)25/h1-7,9,13H,8H2,(H2,20,29)(H,22,26)(H,24,25)(H,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid?
(2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid has a molecular weight of 412.43 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-carbamothioylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 54392879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).