CID 158209887

C31H24FN3NaO4S2 — CID 158209887

IUPAC—
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)C(=Cc4ccc(-c5ccccc5)c(F)c4)S3)cc2)cc1.[Na]
InChIInChI=1S/C31H24FN3O4S2.Na/c1-20-7-14-25(15-8-20)41(38,39)35-29(36)19-21-9-12-24(13-10-21)33-31-34-30(37)28(40-31)18-22-11-16-26(27(32)17-22)23-5-3-2-4-6-23;/h2-18H,19H2,1H3,(H,35,36)(H,33,34,37);
InChIKeyGBYFIMYHIMQHTR-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.36
Rot. Bonds7

About CID 158209887

CID 158209887 (PubChem CID 158209887) has the molecular formula C31H24FN3NaO4S2 and a molecular weight of 608.67 g/mol.

Molecular Properties

Compound NameCID 158209887
PubChem CID158209887
Molecular FormulaC31H24FN3NaO4S2
Molecular Weight608.67 g/mol
Exact Mass608.11
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)C(=Cc4ccc(-c5ccccc5)c(F)c4)S3)cc2)cc1.[Na]
InChIInChI=1S/C31H24FN3O4S2.Na/c1-20-7-14-25(15-8-20)41(38,39)35-29(36)19-21-9-12-24(13-10-21)33-31-34-30(37)28(40-31)18-22-11-16-26(27(32)17-22)23-5-3-2-4-6-23;/h2-18H,19H2,1H3,(H,35,36)(H,33,34,37);
InChIKeyGBYFIMYHIMQHTR-UHFFFAOYSA-N
XLogP5.36
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
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
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 158162665
CID 158162665
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
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
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)-5-[[4-(2-cyanophenyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541041
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-nitrophenyl)sulfonylacetamide
CID 136651900
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137122879
2-[4-[[5-[iodo-(4-methyl-3-pyrrol-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 173142424

Frequently Asked Questions

What is the IUPAC name of CID 158209887?
The IUPAC name of CID 158209887 (CID 158209887) is not available.
What is the SMILES notation for CID 158209887?
The canonical SMILES for CID 158209887 is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3\NC(=O)C(=Cc4ccc(-c5ccccc5)c(F)c4)S3)cc2)cc1.[Na].
What is the InChIKey of CID 158209887?
The InChIKey is GBYFIMYHIMQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4S2.Na/c1-20-7-14-25(15-8-20)41(38,39)35-29(36)19-21-9-12-24(13-10-21)33-31-34-30(37)28(40-31)18-22-11-16-26(27(32)17-22)23-5-3-2-4-6-23;/h2-18H,19H2,1H3,(H,35,36)(H,33,34,37);.
What are the key properties of CID 158209887?
CID 158209887 has a molecular weight of 608.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158209887 is sourced from PubChem (CID 158209887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).