[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H10ClN3O5S — CID 2597282

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H10ClN3O5S/c17-11-3-2-10(20(23)24)6-13(11)19-15(21)7-25-16(22)9-1-4-12-14(5-9)26-8-18-12/h1-6,8H,7H2,(H,19,21)
InChIKeyBNCQRIXHPWBMPD-UHFFFAOYSA-N
MW391.79 g/mol
LogP3.65
Rot. Bonds5

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2597282) has the molecular formula C16H10ClN3O5S and a molecular weight of 391.79 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2597282
Molecular FormulaC16H10ClN3O5S
Molecular Weight391.79 g/mol
Exact Mass391.00
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H10ClN3O5S/c17-11-3-2-10(20(23)24)6-13(11)19-15(21)7-25-16(22)9-1-4-12-14(5-9)26-8-18-12/h1-6,8H,7H2,(H,19,21)
InChIKeyBNCQRIXHPWBMPD-UHFFFAOYSA-N
XLogP3.65
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.65
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-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2597282) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is BNCQRIXHPWBMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O5S/c17-11-3-2-10(20(23)24)6-13(11)19-15(21)7-25-16(22)9-1-4-12-14(5-9)26-8-18-12/h1-6,8H,7H2,(H,19,21).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).