[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate

C12H8BrN3O5S — CID 4843799

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Br)s1
InChIInChI=1S/C12H8BrN3O5S/c13-9-5-14-12(22-9)15-10(17)6-21-11(18)7-2-1-3-8(4-7)16(19)20/h1-5H,6H2,(H,14,15,17)
InChIKeyMTTITHTVQCJRPW-UHFFFAOYSA-N
MW386.18 g/mol
LogP2.61
Rot. Bonds5

About [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 4843799) has the molecular formula C12H8BrN3O5S and a molecular weight of 386.18 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID4843799
Molecular FormulaC12H8BrN3O5S
Molecular Weight386.18 g/mol
Exact Mass384.94
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Br)s1
InChIInChI=1S/C12H8BrN3O5S/c13-9-5-14-12(22-9)15-10(17)6-21-11(18)7-2-1-3-8(4-7)16(19)20/h1-5H,6H2,(H,14,15,17)
InChIKeyMTTITHTVQCJRPW-UHFFFAOYSA-N
XLogP2.61
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate (CID 4843799) is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is MTTITHTVQCJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O5S/c13-9-5-14-12(22-9)15-10(17)6-21-11(18)7-2-1-3-8(4-7)16(19)20/h1-5H,6H2,(H,14,15,17).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 386.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 4843799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).