sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

C32H28N3NaO5S2 — CID 173122584

IUPACsodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)/C(=C\c4ccccc4OCc4ccccc4)S3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C32H27N3O5S2.Na.H/c1-22-11-17-27(18-12-22)42(38,39)35-30(36)19-23-13-15-26(16-14-23)33-32-34-31(37)29(41-32)20-25-9-5-6-10-28(25)40-21-24-7-3-2-4-8-24;;/h2-18,20H,19,21H2,1H3,(H,35,36)(H,33,34,37);;/q;+1;-1/b29-20+;;
InChIKeySAMPPABICCDTON-YHFWERBDSA-N
MW621.72 g/mol
LogP2.63
Rot. Bonds9

About sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (PubChem CID 173122584) has the molecular formula C32H28N3NaO5S2 and a molecular weight of 621.72 g/mol. Its IUPAC name is sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

Compound Namesodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
PubChem CID173122584
Molecular FormulaC32H28N3NaO5S2
Molecular Weight621.72 g/mol
Exact Mass621.14
IUPAC Namesodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)/C(=C\c4ccccc4OCc4ccccc4)S3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C32H27N3O5S2.Na.H/c1-22-11-17-27(18-12-22)42(38,39)35-30(36)19-23-13-15-26(16-14-23)33-32-34-31(37)29(41-32)20-25-9-5-6-10-28(25)40-21-24-7-3-2-4-8-24;;/h2-18,20H,19,21H2,1H3,(H,35,36)(H,33,34,37);;/q;+1;-1/b29-20+;;
InChIKeySAMPPABICCDTON-YHFWERBDSA-N
XLogP2.63
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[4-oxo-5-[[3-phenylmethoxy-4-(tetrazol-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122627
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
2-[4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-phenylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135541092
CID 158209887
CID 158209887
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
CID 136651900
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5Z)-4-oxo-5-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122778
4-[[2-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137173567
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
CID 158162665
CID 158162665

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The IUPAC name of sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (CID 173122584) is sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.
What is the SMILES notation for sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The canonical SMILES for sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)/C(=C\c4ccccc4OCc4ccccc4)S3)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The InChIKey is SAMPPABICCDTON-YHFWERBDSA-N. The full InChI is InChI=1S/C32H27N3O5S2.Na.H/c1-22-11-17-27(18-12-22)42(38,39)35-30(36)19-23-13-15-26(16-14-23)33-32-34-31(37)29(41-32)20-25-9-5-6-10-28(25)40-21-24-7-3-2-4-8-24;;/h2-18,20H,19,21H2,1H3,(H,35,36)(H,33,34,37);;/q;+1;-1/b29-20+;;.
What are the key properties of sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide has a molecular weight of 621.72 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;N-(4-methylphenyl)sulfonyl-2-[4-[[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 173122584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).