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

C34H33N6NaO4S2 — CID 173122778

IUPACsodium;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
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)/C(=C/c4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C34H32N6O4S2.Na.H/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);;/q;+1;-1/b30-22-;;
InChIKeyZNSBKZZXWSYUPX-ZXZCTMMQSA-N
MW676.80 g/mol
LogP1.77
Rot. Bonds8

About 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

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 (PubChem CID 173122778) has the molecular formula C34H33N6NaO4S2 and a molecular weight of 676.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID173122778
Molecular FormulaC34H33N6NaO4S2
Molecular Weight676.80 g/mol
Exact Mass676.19
IUPAC Namesodium;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
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)/C(=C/c4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C34H32N6O4S2.Na.H/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);;/q;+1;-1/b30-22-;;
InChIKeyZNSBKZZXWSYUPX-ZXZCTMMQSA-N
XLogP1.77
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 158162665
CID 158162665
sodium;N-(4-chlorophenyl)sulfonyl-2-[4-[[(5Z)-4-oxo-5-[(4-pyrazol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide;hydride
CID 173122517
2-[4-[[(5Z)-4-oxo-5-[[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541009
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
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
CID 158209887
CID 158209887
N-(4-methylphenyl)sulfonyl-2-[4-[[5-[[4-methyl-3-(1H-pyrrol-2-yl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 140534470
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
sodium;N-(4-chlorophenyl)sulfonyl-2-[4-[[5-[(6-methoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide;hydride
CID 173122628
(5Z)-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135921879
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
CID 136651900
2-[4-[[(5E)-4-oxo-5-[(4-pyrrol-1-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)/C(=C/c4ccc(N5CCN(c6ccccn6)CC5)cc4)S3)cc2)cc1.[H-].[Na+].
What is the InChIKey of 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?
The InChIKey is ZNSBKZZXWSYUPX-ZXZCTMMQSA-N. The full InChI is InChI=1S/C34H32N6O4S2.Na.H/c1-24-5-15-29(16-6-24)46(43,44)38-32(41)23-26-7-11-27(12-8-26)36-34-37-33(42)30(45-34)22-25-9-13-28(14-10-25)39-18-20-40(21-19-39)31-4-2-3-17-35-31;;/h2-17,22H,18-21,23H2,1H3,(H,38,41)(H,36,37,42);;/q;+1;-1/b30-22-;;.
What are the key properties of 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?
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 has a molecular weight of 676.80 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173122778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).