[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H22ClN3O6S2 — CID 40786629

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H22ClN3O6S2/c1-18-7-6-16(24)22(18)14(10-29-18)17(25)28-9-15(23)20-13-8-11(4-5-12(13)19)30(26,27)21(2)3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyBOSQPBFTYGFYOJ-KBXCAEBGSA-N
MW475.98 g/mol
LogP1.53
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 40786629) has the molecular formula C18H22ClN3O6S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID40786629
Molecular FormulaC18H22ClN3O6S2
Molecular Weight475.98 g/mol
Exact Mass475.06
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H22ClN3O6S2/c1-18-7-6-16(24)22(18)14(10-29-18)17(25)28-9-15(23)20-13-8-11(4-5-12(13)19)30(26,27)21(2)3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyBOSQPBFTYGFYOJ-KBXCAEBGSA-N
XLogP1.53
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823185
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40943501
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822411
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823148
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823487
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823154
[2-(3-chloroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823259
[2-(2,4-difluoroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823177
[2-(4-nitroanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823461
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823113
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823122
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4015955

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 40786629) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BOSQPBFTYGFYOJ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22ClN3O6S2/c1-18-7-6-16(24)22(18)14(10-29-18)17(25)28-9-15(23)20-13-8-11(4-5-12(13)19)30(26,27)21(2)3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23)/t14-,18+/m0/s1.
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 40786629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).