tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate

C18H16N2O4S — CID 151495035

IUPACtert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2nc(C=O)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O4S/c1-18(2,3)24-17(23)20-8-13(12-6-4-5-7-14(12)20)15(22)16-19-11(9-21)10-25-16/h4-10H,1-3H3
InChIKeyPPGBBMHWJXHFIA-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate

tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate (PubChem CID 151495035) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
PubChem CID151495035
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nametert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2nc(C=O)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O4S/c1-18(2,3)24-17(23)20-8-13(12-6-4-5-7-14(12)20)15(22)16-19-11(9-21)10-25-16/h4-10H,1-3H3
InChIKeyPPGBBMHWJXHFIA-UHFFFAOYSA-N
XLogP3.92
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate 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

tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
tert-butyl 3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate;sulfane
CID 160530829
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
CID 146249500
tert-butyl 5-chloro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 155636535
3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
CID 159902262
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
CID 155664074
tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
CID 100985229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate (CID 151495035) is tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)c2nc(C=O)cs2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate?
The InChIKey is PPGBBMHWJXHFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-18(2,3)24-17(23)20-8-13(12-6-4-5-7-14(12)20)15(22)16-19-11(9-21)10-25-16/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate?
tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 151495035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).