ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate

C11H10BrN3O3S2 — CID 47336082

IUPACethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3O3S2/c1-2-18-11(17)15-14-9(16)7-5-20-10(13-7)8-3-6(12)4-19-8/h3-5H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyVZACZDPFOQKBQC-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.03
Rot. Bonds3

About ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate

ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate (PubChem CID 47336082) has the molecular formula C11H10BrN3O3S2 and a molecular weight of 376.26 g/mol. Its IUPAC name is ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
PubChem CID47336082
Molecular FormulaC11H10BrN3O3S2
Molecular Weight376.26 g/mol
Exact Mass374.93
IUPAC Nameethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3O3S2/c1-2-18-11(17)15-14-9(16)7-5-20-10(13-7)8-3-6(12)4-19-8/h3-5H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyVZACZDPFOQKBQC-UHFFFAOYSA-N
XLogP3.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate (CID 47336082) is ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The InChIKey is VZACZDPFOQKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S2/c1-2-18-11(17)15-14-9(16)7-5-20-10(13-7)8-3-6(12)4-19-8/h3-5H,2H2,1H3,(H,14,16)(H,15,17).
What are the key properties of ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate?
ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate has a molecular weight of 376.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 47336082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).