[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C19H21N3O4S2 — CID 8581092

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C19H21N3O4S2/c1-19-8-7-16(23)22(19)13(11-27-19)18(25)26-10-17(24)21(2)9-15-20-12-5-3-4-6-14(12)28-15/h3-6,13H,7-11H2,1-2H3/t13-,19-/m1/s1
InChIKeyJBLBMWIUFLMDFG-BFUOFWGJSA-N
MW419.53 g/mol
LogP2.25
Rot. Bonds5

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 8581092) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID8581092
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12
InChIInChI=1S/C19H21N3O4S2/c1-19-8-7-16(23)22(19)13(11-27-19)18(25)26-10-17(24)21(2)9-15-20-12-5-3-4-6-14(12)28-15/h3-6,13H,7-11H2,1-2H3/t13-,19-/m1/s1
InChIKeyJBLBMWIUFLMDFG-BFUOFWGJSA-N
XLogP2.25
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978837
(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567914
(2-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581158
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55333887
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823172
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822536
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581114
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4856942
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 8581092) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,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-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CN(Cc1nc2ccccc2s1)C(=O)COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is JBLBMWIUFLMDFG-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-19-8-7-16(23)22(19)13(11-27-19)18(25)26-10-17(24)21(2)9-15-20-12-5-3-4-6-14(12)28-15/h3-6,13H,7-11H2,1-2H3/t13-,19-/m1/s1.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 8581092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).