ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate

C13H20N2O2S2 — CID 138701231

IUPACethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1csc(NSC2CC2)n1)C(C)C
InChIInChI=1S/C13H20N2O2S2/c1-4-17-12(16)11(8(2)3)10-7-18-13(14-10)15-19-9-5-6-9/h7-9,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyDDDIVSYGKKWXCK-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.67
Rot. Bonds7

About ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate

ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate (PubChem CID 138701231) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate
PubChem CID138701231
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1csc(NSC2CC2)n1)C(C)C
InChIInChI=1S/C13H20N2O2S2/c1-4-17-12(16)11(8(2)3)10-7-18-13(14-10)15-19-9-5-6-9/h7-9,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyDDDIVSYGKKWXCK-UHFFFAOYSA-N
XLogP3.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazoleacetic acid, 2-amino-, ethyl ester
CID 104454
Ethyl [2-({[(3-methylbutanoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate
CID 801287
Ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-methylpropanoate
CID 83668651
Ethyl 2-(2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-4-yl)-4-fluorobutanoate
CID 57907450
N-[4-(3-ethoxycarbonyl)propyl-thiazol-2-yl]acetamid
CID 129708107
Ethyl {2-[(2-methylpentanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 3296893
Ethyl 2-(2-amino-4-thiazolyl)heptanoate
CID 587869
Ethyl 2-(2-amino-1,3-thiazol-4-yl)propanoate
CID 12224763
2-(2-Amino-4-thiazolyl)malonic acid diethyl ester
CID 13671422
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetate
CID 14865027
Ethyl 2-(2-aminothiazol-4-yl)-(Z)-2-cyclopropylmethoxyiminoacetate
CID 21249009
2-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 53411174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate (CID 138701231) is ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate is CCOC(=O)C(c1csc(NSC2CC2)n1)C(C)C.
What is the InChIKey of ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate?
The InChIKey is DDDIVSYGKKWXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-17-12(16)11(8(2)3)10-7-18-13(14-10)15-19-9-5-6-9/h7-9,11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate?
ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate has a molecular weight of 300.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-3-methylbutanoate is sourced from PubChem (CID 138701231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).