ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate

C19H23IN2O4S — CID 122522213

IUPACethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(I)c2)sc1N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23IN2O4S/c1-6-22(18(24)26-19(3,4)5)16-14(17(23)25-7-2)21-15(27-16)12-9-8-10-13(20)11-12/h8-11H,6-7H2,1-5H3
InChIKeyFYEXIGWCDHSTDC-UHFFFAOYSA-N
MW502.37 g/mol
LogP5.35
Rot. Bonds5

About ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate

ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 122522213) has the molecular formula C19H23IN2O4S and a molecular weight of 502.37 g/mol. Its IUPAC name is ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
PubChem CID122522213
Molecular FormulaC19H23IN2O4S
Molecular Weight502.37 g/mol
Exact Mass502.04
IUPAC Nameethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(I)c2)sc1N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23IN2O4S/c1-6-22(18(24)26-19(3,4)5)16-14(17(23)25-7-2)21-15(27-16)12-9-8-10-13(20)11-12/h8-11H,6-7H2,1-5H3
InChIKeyFYEXIGWCDHSTDC-UHFFFAOYSA-N
XLogP5.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291551
tert-butyl N-[4-carbamoyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;ethane
CID 145143237
tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
CID 59580716
ethyl 5-amino-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 83777894
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 143733072
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 5-methyl-2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 116526130
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 5-(dimethylcarbamoylamino)-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 145143240
tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate (CID 122522213) is ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(I)c2)sc1N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FYEXIGWCDHSTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O4S/c1-6-22(18(24)26-19(3,4)5)16-14(17(23)25-7-2)21-15(27-16)12-9-8-10-13(20)11-12/h8-11H,6-7H2,1-5H3.
What are the key properties of ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 502.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-iodophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122522213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).