2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid

C13H17NO4S — CID 67755548

IUPAC2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)O)N2CC1C
InChIInChI=1S/C13H17NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h4,7-8H,5-6H2,1-3H3,(H,15,16)
InChIKeyITUKBUCGNNQRAH-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.82
Rot. Bonds3

About 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid

2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid (PubChem CID 67755548) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
PubChem CID67755548
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)O)N2CC1C
InChIInChI=1S/C13H17NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h4,7-8H,5-6H2,1-3H3,(H,15,16)
InChIKeyITUKBUCGNNQRAH-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[2-(dimethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57271419
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819423
propan-2-yl 6-methyl-3-[2-(4-nitrophenoxy)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 86745567
propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-6-methyl-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57286200
propan-2-yl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-2-phenyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819589
propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 67755314
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819442
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819482
propan-2-yl 3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819570
butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 67756231
5-methyl-3-propan-2-yloxycarbonylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926126
dipropan-2-yl 5-amino-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 751468

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid?
The IUPAC name of 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid (CID 67755548) is 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid.
What is the SMILES notation for 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid?
The canonical SMILES for 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid is CC(C)OC(=O)C1=C2SCC(=CC(=O)O)N2CC1C.
What is the InChIKey of 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid?
The InChIKey is ITUKBUCGNNQRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7(2)18-13(17)11-8(3)5-14-9(4-10(15)16)6-19-12(11)14/h4,7-8H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid?
2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.82, 3 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-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid is sourced from PubChem (CID 67755548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).