N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C22H19N3O5S — CID 4158470

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1OC
InChIInChI=1S/C22H19N3O5S/c1-29-17-7-6-13(11-18(17)30-2)16-12-31-22(23-16)24-21(28)14-4-3-5-15(10-14)25-19(26)8-9-20(25)27/h3-7,10-12H,8-9H2,1-2H3,(H,23,24,28)
InChIKeyMLVXXRYKQLOFAF-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.73
Rot. Bonds6

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 4158470) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID4158470
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1OC
InChIInChI=1S/C22H19N3O5S/c1-29-17-7-6-13(11-18(17)30-2)16-12-31-22(23-16)24-21(28)14-4-3-5-15(10-14)25-19(26)8-9-20(25)27/h3-7,10-12H,8-9H2,1-2H3,(H,23,24,28)
InChIKeyMLVXXRYKQLOFAF-UHFFFAOYSA-N
XLogP3.73
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 4158470) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is COc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is MLVXXRYKQLOFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-29-17-7-6-13(11-18(17)30-2)16-12-31-22(23-16)24-21(28)14-4-3-5-15(10-14)25-19(26)8-9-20(25)27/h3-7,10-12H,8-9H2,1-2H3,(H,23,24,28).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 437.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 4158470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).