ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C16H13N3O5S2 — CID 5054993

IUPACethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21
InChIInChI=1S/C16H13N3O5S2/c1-2-24-14(20)9-18-10-5-3-4-6-11(10)26-16(18)17-15(21)12-7-8-13(25-12)19(22)23/h3-8H,2,9H2,1H3/b17-16-
InChIKeyUQWRSLMQKWKVDL-MSUUIHNZSA-N
MW391.43 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5054993) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5054993
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC Nameethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21
InChIInChI=1S/C16H13N3O5S2/c1-2-24-14(20)9-18-10-5-3-4-6-11(10)26-16(18)17-15(21)12-7-8-13(25-12)19(22)23/h3-8H,2,9H2,1H3/b17-16-
InChIKeyUQWRSLMQKWKVDL-MSUUIHNZSA-N
XLogP2.98
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 5054993) is ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UQWRSLMQKWKVDL-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-2-24-14(20)9-18-10-5-3-4-6-11(10)26-16(18)17-15(21)12-7-8-13(25-12)19(22)23/h3-8H,2,9H2,1H3/b17-16-.
What are the key properties of ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 391.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5054993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).