ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate

C16H17BrN2O2S — CID 86618583

IUPACethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2nc(-c3ccc(Br)cc3)cs2)CCC1
InChIInChI=1S/C16H17BrN2O2S/c1-2-21-14(20)16(8-3-9-16)19-15-18-13(10-22-15)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyWJFDKIDKTMTXBG-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.47
Rot. Bonds5

About ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate

ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate (PubChem CID 86618583) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate
PubChem CID86618583
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Nameethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2nc(-c3ccc(Br)cc3)cs2)CCC1
InChIInChI=1S/C16H17BrN2O2S/c1-2-21-14(20)16(8-3-9-16)19-15-18-13(10-22-15)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyWJFDKIDKTMTXBG-UHFFFAOYSA-N
XLogP4.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-N-(1-methoxycyclopropyl)-1,3-thiazol-2-amine
CID 174574840
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
1-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119266416
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazine;hydrochloride
CID 90481496
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxylic acid
CID 116967030
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 16551700

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate (CID 86618583) is ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1(Nc2nc(-c3ccc(Br)cc3)cs2)CCC1.
What is the InChIKey of ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate?
The InChIKey is WJFDKIDKTMTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-2-21-14(20)16(8-3-9-16)19-15-18-13(10-22-15)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate?
ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate has a molecular weight of 381.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 86618583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).