sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate

C23H17N2NaO4S — CID 159715967

IUPACsodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(Nc2nc(O)c(C=C3C=Cc4ccccc4C3=O)s2)cc1.[Na+]
InChIInChI=1S/C23H18N2O4S.Na/c26-20(27)12-7-14-5-10-17(11-6-14)24-23-25-22(29)19(30-23)13-16-9-8-15-3-1-2-4-18(15)21(16)28;/h1-6,8-11,13,29H,7,12H2,(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyFHTZNPMXBPPXSK-UHFFFAOYSA-M
MW440.46 g/mol
LogP0.57
Rot. Bonds6

About sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate

sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate (PubChem CID 159715967) has the molecular formula C23H17N2NaO4S and a molecular weight of 440.46 g/mol. Its IUPAC name is sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate
PubChem CID159715967
Molecular FormulaC23H17N2NaO4S
Molecular Weight440.46 g/mol
Exact Mass440.08
IUPAC Namesodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(Nc2nc(O)c(C=C3C=Cc4ccccc4C3=O)s2)cc1.[Na+]
InChIInChI=1S/C23H18N2O4S.Na/c26-20(27)12-7-14-5-10-17(11-6-14)24-23-25-22(29)19(30-23)13-16-9-8-15-3-1-2-4-18(15)21(16)28;/h1-6,8-11,13,29H,7,12H2,(H,24,25)(H,26,27);/q;+1/p-1
InChIKeyFHTZNPMXBPPXSK-UHFFFAOYSA-M
XLogP0.57
TPSA102.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The IUPAC name of sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate (CID 159715967) is sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate.
What is the SMILES notation for sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The canonical SMILES for sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate is O=C([O-])CCc1ccc(Nc2nc(O)c(C=C3C=Cc4ccccc4C3=O)s2)cc1.[Na+].
What is the InChIKey of sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The InChIKey is FHTZNPMXBPPXSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N2O4S.Na/c26-20(27)12-7-14-5-10-17(11-6-14)24-23-25-22(29)19(30-23)13-16-9-8-15-3-1-2-4-18(15)21(16)28;/h1-6,8-11,13,29H,7,12H2,(H,24,25)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate?
sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate has a molecular weight of 440.46 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[[4-hydroxy-5-[(1-oxonaphthalen-2-ylidene)methyl]-1,3-thiazol-2-yl]amino]phenyl]propanoate is sourced from PubChem (CID 159715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).