ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate

C13H10BrClN2O3S — CID 116697987

IUPACethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)Nc2cc(Br)ccc2Cl)cs1
InChIInChI=1S/C13H10BrClN2O3S/c1-2-20-13(19)12-17-10(6-21-12)11(18)16-9-5-7(14)3-4-8(9)15/h3-6H,2H2,1H3,(H,16,18)
InChIKeyFBONWEOGLWSXBO-UHFFFAOYSA-N
MW389.66 g/mol
LogP3.99
Rot. Bonds4

About ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697987) has the molecular formula C13H10BrClN2O3S and a molecular weight of 389.66 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697987
Molecular FormulaC13H10BrClN2O3S
Molecular Weight389.66 g/mol
Exact Mass387.93
IUPAC Nameethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)Nc2cc(Br)ccc2Cl)cs1
InChIInChI=1S/C13H10BrClN2O3S/c1-2-20-13(19)12-17-10(6-21-12)11(18)16-9-5-7(14)3-4-8(9)15/h3-6H,2H2,1H3,(H,16,18)
InChIKeyFBONWEOGLWSXBO-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697597
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697649
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
ethyl 4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697573
ethyl 4-[(3-fluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697629
ethyl 4-[(4-methyl-1,3-oxazol-2-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698293
N-(5-bromo-2-chlorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617307
ethyl 4-[(2-fluoro-6-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698307
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate (CID 116697987) is ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)Nc2cc(Br)ccc2Cl)cs1.
What is the InChIKey of ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is FBONWEOGLWSXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3S/c1-2-20-13(19)12-17-10(6-21-12)11(18)16-9-5-7(14)3-4-8(9)15/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 389.66 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).