N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C22H27N3O4S2 — CID 42932781

IUPACN-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S2/c1-16-5-3-6-17(15-16)21(26)24-20(11-13-30-2)22(27)23-18-7-9-19(10-8-18)25-12-4-14-31(25,28)29/h3,5-10,15,20H,4,11-14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySVULMFGDKUBATL-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.03
Rot. Bonds8

About N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 42932781) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID42932781
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H27N3O4S2/c1-16-5-3-6-17(15-16)21(26)24-20(11-13-30-2)22(27)23-18-7-9-19(10-8-18)25-12-4-14-31(25,28)29/h3,5-10,15,20H,4,11-14H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySVULMFGDKUBATL-UHFFFAOYSA-N
XLogP3.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 42932781) is N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is SVULMFGDKUBATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-16-5-3-6-17(15-16)21(26)24-20(11-13-30-2)22(27)23-18-7-9-19(10-8-18)25-12-4-14-31(25,28)29/h3,5-10,15,20H,4,11-14H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 461.61 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 42932781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).