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

C18H28N4O4S2 — CID 158777112

IUPACethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CNc1scnc1C(=O)O.CCOC(=O)c1ncsc1NCC(C)C
InChIInChI=1S/C10H16N2O2S.C8H12N2O2S/c1-4-14-10(13)8-9(15-6-12-8)11-5-7(2)3;1-5(2)3-9-7-6(8(11)12)10-4-13-7/h6-7,11H,4-5H2,1-3H3;4-5,9H,3H2,1-2H3,(H,11,12)
InChIKeyIQPICQQKNQVPBK-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 158777112) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID158777112
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Nameethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CNc1scnc1C(=O)O.CCOC(=O)c1ncsc1NCC(C)C
InChIInChI=1S/C10H16N2O2S.C8H12N2O2S/c1-4-14-10(13)8-9(15-6-12-8)11-5-7(2)3;1-5(2)3-9-7-6(8(11)12)10-4-13-7/h6-7,11H,4-5H2,1-3H3;4-5,9H,3H2,1-2H3,(H,11,12)
InChIKeyIQPICQQKNQVPBK-UHFFFAOYSA-N
XLogP4.30
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid (CID 158777112) is ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid is CC(C)CNc1scnc1C(=O)O.CCOC(=O)c1ncsc1NCC(C)C.
What is the InChIKey of ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IQPICQQKNQVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S.C8H12N2O2S/c1-4-14-10(13)8-9(15-6-12-8)11-5-7(2)3;1-5(2)3-9-7-6(8(11)12)10-4-13-7/h6-7,11H,4-5H2,1-3H3;4-5,9H,3H2,1-2H3,(H,11,12).
What are the key properties of ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid?
ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 428.58 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropylamino)-1,3-thiazole-4-carboxylate;5-(2-methylpropylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158777112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).