ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid

C20H32N4O4S2 — CID 159546723

IUPACethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(C)Nc1scnc1C(=O)O.CCOC(=O)c1ncsc1NC(C)(C)CC
InChIInChI=1S/C11H18N2O2S.C9H14N2O2S/c1-5-11(3,4)13-9-8(12-7-16-9)10(14)15-6-2;1-4-9(2,3)11-7-6(8(12)13)10-5-14-7/h7,13H,5-6H2,1-4H3;5,11H,4H2,1-3H3,(H,12,13)
InChIKeyMEWSOJMNGNXRCQ-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.36
Rot. Bonds9

About ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid

ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 159546723) has the molecular formula C20H32N4O4S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID159546723
Molecular FormulaC20H32N4O4S2
Molecular Weight456.63 g/mol
Exact Mass456.19
IUPAC Nameethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)(C)Nc1scnc1C(=O)O.CCOC(=O)c1ncsc1NC(C)(C)CC
InChIInChI=1S/C11H18N2O2S.C9H14N2O2S/c1-5-11(3,4)13-9-8(12-7-16-9)10(14)15-6-2;1-4-9(2,3)11-7-6(8(12)13)10-5-14-7/h7,13H,5-6H2,1-4H3;5,11H,4H2,1-3H3,(H,12,13)
InChIKeyMEWSOJMNGNXRCQ-UHFFFAOYSA-N
XLogP5.36
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid (CID 159546723) is ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid is CCC(C)(C)Nc1scnc1C(=O)O.CCOC(=O)c1ncsc1NC(C)(C)CC.
What is the InChIKey of ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is MEWSOJMNGNXRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S.C9H14N2O2S/c1-5-11(3,4)13-9-8(12-7-16-9)10(14)15-6-2;1-4-9(2,3)11-7-6(8(12)13)10-5-14-7/h7,13H,5-6H2,1-4H3;5,11H,4H2,1-3H3,(H,12,13).
What are the key properties of ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 456.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylate;5-(2-methylbutan-2-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159546723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).