methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate

C18H18N2O4S — CID 138977900

IUPACmethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)24-17(22)20-9-12(11-7-5-6-8-14(11)20)15-19-13(10-25-15)16(21)23-4/h5-10H,1-4H3
InChIKeyKOASPBJGQVQSHX-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.33
Rot. Bonds2

About methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 138977900) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID138977900
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)24-17(22)20-9-12(11-7-5-6-8-14(11)20)15-19-13(10-25-15)16(21)23-4/h5-10H,1-4H3
InChIKeyKOASPBJGQVQSHX-UHFFFAOYSA-N
XLogP4.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
Sodium 2-[[6-chloro-3-(2-methylpropyl)indol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 44448954
Sodium 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449145
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propyl]indole-1-carboxylate
CID 44400852
Tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate
CID 162649530
2-Indazol-1-ylethyl 1,3-thiazole-4-carboxylate
CID 72007618
Ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate
CID 11484371
Methyl 2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate
CID 54006461
Methyl 2-[6-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]prop-2-enoate
CID 57273605
Ethyl 2-[3-isobutyl-6-(trifluoromethyl)-1H-indol-1-yl]-1,3-thiazole-4-carboxylate
CID 57992247
Ethyl 2-[6-fluoro-3-(2-methylpropyl)-1H-indol-1-yl]-1,3-thiazole-4-carboxylate
CID 59153126
methyl (Z)-2-[6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]indol-1-yl]-3-methoxyprop-2-enoate
CID 67850088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate (CID 138977900) is methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KOASPBJGQVQSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2,3)24-17(22)20-9-12(11-7-5-6-8-14(11)20)15-19-13(10-25-15)16(21)23-4/h5-10H,1-4H3.
What are the key properties of methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 138977900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).