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

C12H7BrClN3O5S — CID 23936870

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ncc(Br)s1
InChIInChI=1S/C12H7BrClN3O5S/c13-9-4-15-12(23-9)16-10(18)5-22-11(19)7-3-6(14)1-2-8(7)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyZRQUUTPJDSIFKN-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.26
Rot. Bonds5

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

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 23936870) has the molecular formula C12H7BrClN3O5S and a molecular weight of 420.63 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID23936870
Molecular FormulaC12H7BrClN3O5S
Molecular Weight420.63 g/mol
Exact Mass418.90
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ncc(Br)s1
InChIInChI=1S/C12H7BrClN3O5S/c13-9-4-15-12(23-9)16-10(18)5-22-11(19)7-3-6(14)1-2-8(7)17(20)21/h1-4H,5H2,(H,15,16,18)
InChIKeyZRQUUTPJDSIFKN-UHFFFAOYSA-N
XLogP3.26
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.26
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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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
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[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
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[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 23763238
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23878041
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
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[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 23936870) is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is ZRQUUTPJDSIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O5S/c13-9-4-15-12(23-9)16-10(18)5-22-11(19)7-3-6(14)1-2-8(7)17(20)21/h1-4H,5H2,(H,15,16,18).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 420.63 g/mol, XLogP of 3.26, 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 23936870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).