2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid

C18H15BrN4O4S2 — CID 20635267

IUPAC2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O
InChIInChI=1S/C18H15BrN4O4S2/c1-23(9-15(25)26)17(27)11-7-10(5-6-12(11)24)28-16-8-20-18(29-16)22-14-4-2-3-13(19)21-14/h2-8,24H,9H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyRVXCQCJNPVTUQF-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.06
Rot. Bonds7

About 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid

2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid (PubChem CID 20635267) has the molecular formula C18H15BrN4O4S2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid
PubChem CID20635267
Molecular FormulaC18H15BrN4O4S2
Molecular Weight495.38 g/mol
Exact Mass493.97
IUPAC Name2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O
InChIInChI=1S/C18H15BrN4O4S2/c1-23(9-15(25)26)17(27)11-7-10(5-6-12(11)24)28-16-8-20-18(29-16)22-14-4-2-3-13(19)21-14/h2-8,24H,9H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyRVXCQCJNPVTUQF-UHFFFAOYSA-N
XLogP4.06
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid (CID 20635267) is 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O.
What is the InChIKey of 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid?
The InChIKey is RVXCQCJNPVTUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O4S2/c1-23(9-15(25)26)17(27)11-7-10(5-6-12(11)24)28-16-8-20-18(29-16)22-14-4-2-3-13(19)21-14/h2-8,24H,9H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid?
2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid has a molecular weight of 495.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 20635267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).