sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate

C21H17N6NaO4S2 — CID 23689011

IUPACsodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4)s3)[nH]2)cc1.[Na+]
InChIInChI=1S/C21H18N6O4S2.Na/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17;/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30);/q;+1/p-1
InChIKeyILQQBNNDEAGJMV-UHFFFAOYSA-M
MW504.53 g/mol
LogP-0.47
Rot. Bonds9

About sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate

sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate (PubChem CID 23689011) has the molecular formula C21H17N6NaO4S2 and a molecular weight of 504.53 g/mol. Its IUPAC name is sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate
PubChem CID23689011
Molecular FormulaC21H17N6NaO4S2
Molecular Weight504.53 g/mol
Exact Mass504.07
IUPAC Namesodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4)s3)[nH]2)cc1.[Na+]
InChIInChI=1S/C21H18N6O4S2.Na/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17;/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30);/q;+1/p-1
InChIKeyILQQBNNDEAGJMV-UHFFFAOYSA-M
XLogP-0.47
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The IUPAC name of sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate (CID 23689011) is sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The canonical SMILES for sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate is O=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4)s3)[nH]2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The InChIKey is ILQQBNNDEAGJMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N6O4S2.Na/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17;/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate?
sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate has a molecular weight of 504.53 g/mol, XLogP of -0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-[[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]methyl]-1H-imidazol-5-yl]phenoxy]acetate is sourced from PubChem (CID 23689011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).