[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C14H7Cl2N3O5S2 — CID 23742087

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H7Cl2N3O5S2/c15-6-1-2-7-8(3-6)25-12(11(7)16)13(21)24-5-9(20)18-14-17-4-10(26-14)19(22)23/h1-4H,5H2,(H,17,18,20)
InChIKeyQFIHEGDRKMNNIH-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.37
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 23742087) has the molecular formula C14H7Cl2N3O5S2 and a molecular weight of 432.27 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID23742087
Molecular FormulaC14H7Cl2N3O5S2
Molecular Weight432.27 g/mol
Exact Mass430.92
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H7Cl2N3O5S2/c15-6-1-2-7-8(3-6)25-12(11(7)16)13(21)24-5-9(20)18-14-17-4-10(26-14)19(22)23/h1-4H,5H2,(H,17,18,20)
InChIKeyQFIHEGDRKMNNIH-UHFFFAOYSA-N
XLogP4.37
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3619772
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23989668
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2093875
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 23742087) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is QFIHEGDRKMNNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O5S2/c15-6-1-2-7-8(3-6)25-12(11(7)16)13(21)24-5-9(20)18-14-17-4-10(26-14)19(22)23/h1-4H,5H2,(H,17,18,20).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).