N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H19Cl2N3O3S — CID 24982757

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H19Cl2N3O3S/c1-17-7-6-14(24)22(17)12(9-26-17)16(25)21(2)8-13(23)20-15-10(18)4-3-5-11(15)19/h3-5,12H,6-9H2,1-2H3,(H,20,23)
InChIKeyOWUXQAIZFWZKMM-UHFFFAOYSA-N
MW416.33 g/mol
LogP2.84
Rot. Bonds4

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24982757) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24982757
Molecular FormulaC17H19Cl2N3O3S
Molecular Weight416.33 g/mol
Exact Mass415.05
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H19Cl2N3O3S/c1-17-7-6-14(24)22(17)12(9-26-17)16(25)21(2)8-13(23)20-15-10(18)4-3-5-11(15)19/h3-5,12H,6-9H2,1-2H3,(H,20,23)
InChIKeyOWUXQAIZFWZKMM-UHFFFAOYSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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((2S,4S)-4-(4-(2-chlorophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439335
N-(5-Chloro-2-(pyrrolidin-1-yl)phenyl)-7a-methyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carboxamide
CID 25161928
N-[2-(2-chloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25162338
N-(3,4-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24686505
N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687204
3-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 25163681
N-(4-bromo-2-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 17422864
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687243
N-(3-chlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42906606
N-[3-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylpropyl]acetamide
CID 71931729
(3R,7aR)-N-(4-chloro-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097446

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24982757) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is OWUXQAIZFWZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c1-17-7-6-14(24)22(17)12(9-26-17)16(25)21(2)8-13(23)20-15-10(18)4-3-5-11(15)19/h3-5,12H,6-9H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 416.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24982757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).