ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate

C13H13BrN2O3S2 — CID 116697872

IUPACethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(C)Cc2cc(Br)cs2)cs1
InChIInChI=1S/C13H13BrN2O3S2/c1-3-19-13(18)11-15-10(7-21-11)12(17)16(2)5-9-4-8(14)6-20-9/h4,6-7H,3,5H2,1-2H3
InChIKeyYCDWBYFCOBRNSY-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697872) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697872
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Nameethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(C)Cc2cc(Br)cs2)cs1
InChIInChI=1S/C13H13BrN2O3S2/c1-3-19-13(18)11-15-10(7-21-11)12(17)16(2)5-9-4-8(14)6-20-9/h4,6-7H,3,5H2,1-2H3
InChIKeyYCDWBYFCOBRNSY-UHFFFAOYSA-N
XLogP3.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698056
ethyl 4-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697864
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66389291
ethyl 4-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698241
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900
ethyl 4-[(3-hydroxyphenyl)-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 107737504
ethyl 4-[2-ethoxyethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698032
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
ethyl 4-[ethyl(pyridin-4-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 106936633
N-[(4-bromothiophen-2-yl)methyl]-4-hydrazinyl-N-methylpyridine-2-carboxamide
CID 62248535
ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697987
ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate (CID 116697872) is ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N(C)Cc2cc(Br)cs2)cs1.
What is the InChIKey of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is YCDWBYFCOBRNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-3-19-13(18)11-15-10(7-21-11)12(17)16(2)5-9-4-8(14)6-20-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).