(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C11H13NO5S — CID 15946878

IUPAC(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1
InChIInChI=1S/C11H13NO5S/c1-11(2)7(9(14)15)12-6(13)4-5(8(12)18-11)10(16)17-3/h7H,4H2,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyIMYSKHVJQPNKOG-ZETCQYMHSA-N
MW271.29 g/mol
LogP0.58
Rot. Bonds2

About (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 15946878) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID15946878
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESCOC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1
InChIInChI=1S/C11H13NO5S/c1-11(2)7(9(14)15)12-6(13)4-5(8(12)18-11)10(16)17-3/h7H,4H2,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyIMYSKHVJQPNKOG-ZETCQYMHSA-N
XLogP0.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-benzhydryl 7-O-methyl (3S)-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3,7-dicarboxylate
CID 101362421
(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 10780475
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
(2S,5R,6S)-6-acetamido-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604102
(2S,3S,5R)-3-(3-methoxy-3-oxoprop-1-enyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67715796
(2R,5R,6R)-4',5'-bis(methoxycarbonyl)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
CID 155270619
(2S,5R)-4'-methoxycarbonyl-3,3,5'-trimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-2-carboxylic acid
CID 155635619
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate
CID 132509422
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
2-methoxycarbonyl-6,6-dimethyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylic acid
CID 141151922
3,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 89049247

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 15946878) is (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is COC(=O)C1=C2SC(C)(C)[C@H](C(=O)O)N2C(=O)C1.
What is the InChIKey of (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is IMYSKHVJQPNKOG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-11(2)7(9(14)15)12-6(13)4-5(8(12)18-11)10(16)17-3/h7H,4H2,1-3H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxycarbonyl-2,2-dimethyl-5-oxo-3,6-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 15946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).