3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide

C23H16Cl2N4O5S — CID 87483944

IUPAC3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide
SMILESO=C(CC1SC(=O)NC1=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1
InChIInChI=1S/C23H16Cl2N4O5S/c24-16-7-1-12(9-17(16)25)21(31)28-14-4-8-20(26-11-14)34-15-5-2-13(3-6-15)27-19(30)10-18-22(32)29-23(33)35-18/h1-9,11,18H,10H2,(H,27,30)(H,28,31)(H,29,32,33)
InChIKeyMDYNNVSTEMCJCC-UHFFFAOYSA-N
MW531.38 g/mol
LogP5.11
Rot. Bonds7

About 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide

3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide (PubChem CID 87483944) has the molecular formula C23H16Cl2N4O5S and a molecular weight of 531.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide
PubChem CID87483944
Molecular FormulaC23H16Cl2N4O5S
Molecular Weight531.38 g/mol
Exact Mass530.02
IUPAC Name3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide
SMILESO=C(CC1SC(=O)NC1=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1
InChIInChI=1S/C23H16Cl2N4O5S/c24-16-7-1-12(9-17(16)25)21(31)28-14-4-8-20(26-11-14)34-15-5-2-13(3-6-15)27-19(30)10-18-22(32)29-23(33)35-18/h1-9,11,18H,10H2,(H,27,30)(H,28,31)(H,29,32,33)
InChIKeyMDYNNVSTEMCJCC-UHFFFAOYSA-N
XLogP5.11
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 2135569
N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 86616532
2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid
CID 68527065
2-[[3-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]acetic acid
CID 69191827
ethyl 5-[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]pentanoate
CID 68525138
3,4-dichloro-N-[6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-3-pyridinyl]benzamide
CID 68527291
3,4-dichloro-N-[6-[4-(3-ethenyl-1,3-dimethylcyclopentyl)phenoxy]-3-pyridinyl]benzamide
CID 143481862
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 2888220
6-amino-5-chloro-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 166216580
N-(4-acetamidophenyl)-6-(4-bromophenoxy)pyridine-3-carboxamide
CID 46488305
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]acetamide
CID 119864125

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide (CID 87483944) is 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide is O=C(CC1SC(=O)NC1=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1.
What is the InChIKey of 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide?
The InChIKey is MDYNNVSTEMCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O5S/c24-16-7-1-12(9-17(16)25)21(31)28-14-4-8-20(26-11-14)34-15-5-2-13(3-6-15)27-19(30)10-18-22(32)29-23(33)35-18/h1-9,11,18H,10H2,(H,27,30)(H,28,31)(H,29,32,33).
What are the key properties of 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide?
3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide has a molecular weight of 531.38 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide is sourced from PubChem (CID 87483944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).