methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C15H9Cl2N3O5S2 — CID 41204712

IUPACmethyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C15H9Cl2N3O5S2/c1-25-12(21)6-19-13-8(17)4-7(16)5-10(13)27-15(19)18-14(22)9-2-3-11(26-9)20(23)24/h2-5H,6H2,1H3/b18-15-
InChIKeyKPTWQWSNGBPACU-SDXDJHTJSA-N
MW446.29 g/mol
LogP3.89
Rot. Bonds4

About methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204712) has the molecular formula C15H9Cl2N3O5S2 and a molecular weight of 446.29 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204712
Molecular FormulaC15H9Cl2N3O5S2
Molecular Weight446.29 g/mol
Exact Mass444.94
IUPAC Namemethyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C15H9Cl2N3O5S2/c1-25-12(21)6-19-13-8(17)4-7(16)5-10(13)27-15(19)18-14(22)9-2-3-11(26-9)20(23)24/h2-5H,6H2,1H3/b18-15-
InChIKeyKPTWQWSNGBPACU-SDXDJHTJSA-N
XLogP3.89
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.89
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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Related Compounds

methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
methyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997233
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 40885347
methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942209
methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204819
methyl 2-[4,5-dichloro-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204933
methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41205134
methyl 2-[4,6-dichloro-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204826
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204712) is methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KPTWQWSNGBPACU-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H9Cl2N3O5S2/c1-25-12(21)6-19-13-8(17)4-7(16)5-10(13)27-15(19)18-14(22)9-2-3-11(26-9)20(23)24/h2-5H,6H2,1H3/b18-15-.
What are the key properties of methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 446.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).