methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C17H11Cl2N3O5S — CID 4999888

IUPACmethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H11Cl2N3O5S/c1-27-15(23)8-21-13-5-3-10(22(25)26)7-14(13)28-17(21)20-16(24)11-4-2-9(18)6-12(11)19/h2-7H,8H2,1H3/b20-17-
InChIKeyJYSUKEXNARIJAH-JZJYNLBNSA-N
MW440.26 g/mol
LogP3.83
Rot. Bonds4

About methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4999888) has the molecular formula C17H11Cl2N3O5S and a molecular weight of 440.26 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID4999888
Molecular FormulaC17H11Cl2N3O5S
Molecular Weight440.26 g/mol
Exact Mass438.98
IUPAC Namemethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H11Cl2N3O5S/c1-27-15(23)8-21-13-5-3-10(22(25)26)7-14(13)28-17(21)20-16(24)11-4-2-9(18)6-12(11)19/h2-7H,8H2,1H3/b20-17-
InChIKeyJYSUKEXNARIJAH-JZJYNLBNSA-N
XLogP3.83
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43941017
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997440
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 121042984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 4999888) is methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JYSUKEXNARIJAH-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H11Cl2N3O5S/c1-27-15(23)8-21-13-5-3-10(22(25)26)7-14(13)28-17(21)20-16(24)11-4-2-9(18)6-12(11)19/h2-7H,8H2,1H3/b20-17-.
What are the key properties of methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4999888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).