2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid

C13H15NO4S — CID 139819538

IUPAC2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid
SMILESCc1cn2c(CC(=O)O)csc2c1C(=O)OC(C)C
InChIInChI=1S/C13H15NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPPHNGTKOTHIOJW-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.50
Rot. Bonds4

About 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid

2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid (PubChem CID 139819538) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid
PubChem CID139819538
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid
SMILESCc1cn2c(CC(=O)O)csc2c1C(=O)OC(C)C
InChIInChI=1S/C13H15NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPPHNGTKOTHIOJW-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-(2-ethoxy-2-oxoethyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819560
propan-2-yl 3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819534
propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819488
propan-2-yl 3,5-dimethylpyridine-4-carboxylate
CID 177327214
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819487
propan-2-yl (3Z)-3-[2-(ethylamino)-2-oxoethylidene]-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 22842912
2-[6-(3-butan-2-yloxyphenyl)pyrrolo[2,1-b][1,3]thiazol-3-yl]acetic acid
CID 21426164
propan-2-yl 2,6-dimethyl-4-propoxybenzoate
CID 82552444
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
CID 70533969
propan-2-yl 4-amino-5-ethylthiophene-3-carboxylate
CID 13286152

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid?
The IUPAC name of 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid (CID 139819538) is 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid is Cc1cn2c(CC(=O)O)csc2c1C(=O)OC(C)C.
What is the InChIKey of 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid?
The InChIKey is PPHNGTKOTHIOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid?
2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid has a molecular weight of 281.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid is sourced from PubChem (CID 139819538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).