sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate

C24H20N5NaO6S2 — CID 154668767

IUPACsodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate
SMILESCS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(CC(=O)[O-])c4)c3)cs2)c1.[Na+]
InChIInChI=1S/C24H21N5O6S2.Na/c1-37(34,35)29-8-6-18(13-29)23(33)26-12-21(30)28-24-27-20(14-36-24)17-4-2-3-15(9-17)16-5-7-25-19(10-16)11-22(31)32;/h2-10,13-14H,11-12H2,1H3,(H,26,33)(H,31,32)(H,27,28,30);/q;+1/p-1
InChIKeyMWFABWIBSQMEFQ-UHFFFAOYSA-M
MW561.58 g/mol
LogP-1.85
Rot. Bonds9

About sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate

sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate (PubChem CID 154668767) has the molecular formula C24H20N5NaO6S2 and a molecular weight of 561.58 g/mol. Its IUPAC name is sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namesodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate
PubChem CID154668767
Molecular FormulaC24H20N5NaO6S2
Molecular Weight561.58 g/mol
Exact Mass561.08
IUPAC Namesodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate
SMILESCS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(CC(=O)[O-])c4)c3)cs2)c1.[Na+]
InChIInChI=1S/C24H21N5O6S2.Na/c1-37(34,35)29-8-6-18(13-29)23(33)26-12-21(30)28-24-27-20(14-36-24)17-4-2-3-15(9-17)16-5-7-25-19(10-16)11-22(31)32;/h2-10,13-14H,11-12H2,1H3,(H,26,33)(H,31,32)(H,27,28,30);/q;+1/p-1
InChIKeyMWFABWIBSQMEFQ-UHFFFAOYSA-M
XLogP-1.85
TPSA163.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate?
The IUPAC name of sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate (CID 154668767) is sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate.
What is the SMILES notation for sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate?
The canonical SMILES for sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(CC(=O)[O-])c4)c3)cs2)c1.[Na+].
What is the InChIKey of sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate?
The InChIKey is MWFABWIBSQMEFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N5O6S2.Na/c1-37(34,35)29-8-6-18(13-29)23(33)26-12-21(30)28-24-27-20(14-36-24)17-4-2-3-15(9-17)16-5-7-25-19(10-16)11-22(31)32;/h2-10,13-14H,11-12H2,1H3,(H,26,33)(H,31,32)(H,27,28,30);/q;+1/p-1.
What are the key properties of sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate?
sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate has a molecular weight of 561.58 g/mol, XLogP of -1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]acetate is sourced from PubChem (CID 154668767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).