ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate

C12H17BrN2O3S — CID 116537791

IUPACethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ncc(Br)s1)C(C)(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-5-18-10(17)8(12(2,3)4)9(16)15-11-14-6-7(13)19-11/h6,8H,5H2,1-4H3,(H,14,15,16)
InChIKeySRRNXWMHXUJZTP-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537791) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537791
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Nameethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1ncc(Br)s1)C(C)(C)C
InChIInChI=1S/C12H17BrN2O3S/c1-5-18-10(17)8(12(2,3)4)9(16)15-11-14-6-7(13)19-11/h6,8H,5H2,1-4H3,(H,14,15,16)
InChIKeySRRNXWMHXUJZTP-UHFFFAOYSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 168278319
Ethyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 22170496
Ethyl 4-[(5-bromo-1,3-thiazol-2-yl)amino]-4-oxobutanoate
CID 22170646
N-(5-bromo-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
CID 60654729
N-(5-bromo-1,3-thiazol-2-yl)oxolane-3-carboxamide
CID 61276391
1-[(5-Bromo-1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095565
N-(5-bromo-1,3-thiazol-2-yl)-3-ethoxypropanamide
CID 62588993
N-(5-bromo-1,3-thiazol-2-yl)-3-methoxypropanamide
CID 62590049
N-(5-bromo-1,3-thiazol-2-yl)-3-propoxypropanamide
CID 62714939
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dimethylbutanamide
CID 64034106
2-[[(5-Bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65223080
3-amino-N-(5-bromo-1,3-thiazol-2-yl)-2,2,3-trimethylbutanamide
CID 65264262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116537791) is ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1ncc(Br)s1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is SRRNXWMHXUJZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-5-18-10(17)8(12(2,3)4)9(16)15-11-14-6-7(13)19-11/h6,8H,5H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 349.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).