5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide

C21H21ClN2O4S — CID 22418104

IUPAC5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-28-17-9-8-15(22)12-16(17)19(25)23-10-2-3-13-4-6-14(7-5-13)11-18-20(26)24-21(27)29-18/h4-9,12,18H,2-3,10-11H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyRLAMNWPGSXZEHB-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.61
Rot. Bonds8

About 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide

5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide (PubChem CID 22418104) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
PubChem CID22418104
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-28-17-9-8-15(22)12-16(17)19(25)23-10-2-3-13-4-6-14(7-5-13)11-18-20(26)24-21(27)29-18/h4-9,12,18H,2-3,10-11H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyRLAMNWPGSXZEHB-UHFFFAOYSA-N
XLogP3.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-2-oxoethyl]-2-methoxybenzamide
CID 22418133
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
N-[[4-(dimethylamino)phenyl]methyl]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxybenzamide
CID 15487783
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]-2-methoxybenzamide
CID 156614158
5-chloro-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methoxybenzamide
CID 91794027
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
5-chloro-N-[3-(2-chlorophenyl)propyl]-2-methoxybenzamide
CID 100529406
5-chloro-N-[3-(diethylamino)propyl]-2-methoxybenzamide
CID 4632919
5-chloro-2-methoxy-N-[3-(3-propan-2-yloxyphenyl)propyl]benzamide
CID 100529695

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide (CID 22418104) is 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCCc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide?
The InChIKey is RLAMNWPGSXZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-28-17-9-8-15(22)12-16(17)19(25)23-10-2-3-13-4-6-14(7-5-13)11-18-20(26)24-21(27)29-18/h4-9,12,18H,2-3,10-11H2,1H3,(H,23,25)(H,24,26,27).
What are the key properties of 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide?
5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide has a molecular weight of 432.93 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]propyl]-2-methoxybenzamide is sourced from PubChem (CID 22418104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).