ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C15H15BrN2O3S — CID 5122885

IUPACethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccccc2Br)n(C)c1C
InChIInChI=1S/C15H15BrN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+
InChIKeySFABIZCWTMFTMK-BMRADRMJSA-N
MW383.27 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 5122885) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID5122885
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Nameethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccccc2Br)n(C)c1C
InChIInChI=1S/C15H15BrN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+
InChIKeySFABIZCWTMFTMK-BMRADRMJSA-N
XLogP3.08
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
ethyl 3,4-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-thiazole-5-carboxylate
CID 3608556
ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8718097
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
ethyl 3,4-dimethyl-2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-1,3-thiazole-5-carboxylate
CID 7120762
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
2-bromo-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047904
ethyl 3,4-dimethyl-2-[3-(4-methylphenyl)sulfonylpropanoylimino]-1,3-thiazole-5-carboxylate
CID 7544102
ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 6262932
ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
CID 16798566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 5122885) is ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccccc2Br)n(C)c1C.
What is the InChIKey of ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is SFABIZCWTMFTMK-BMRADRMJSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-7-5-6-8-11(10)16/h5-8H,4H2,1-3H3/b17-15+.
What are the key properties of ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5122885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).