ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C17H14ClN3O5S2 — CID 16851700

IUPACethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14ClN3O5S2/c1-2-26-16(23)9-20-12-7-10(21(24)25)3-5-13(12)28-17(20)19-15(22)8-11-4-6-14(18)27-11/h3-7H,2,8-9H2,1H3/b19-17-
InChIKeyXBKYMUNGMJCLSH-ZPHPHTNESA-N
MW439.90 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851700) has the molecular formula C17H14ClN3O5S2 and a molecular weight of 439.90 g/mol. Its IUPAC name is ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851700
Molecular FormulaC17H14ClN3O5S2
Molecular Weight439.90 g/mol
Exact Mass439.01
IUPAC Nameethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14ClN3O5S2/c1-2-26-16(23)9-20-12-7-10(21(24)25)3-5-13(12)28-17(20)19-15(22)8-11-4-6-14(18)27-11/h3-7H,2,8-9H2,1H3/b19-17-
InChIKeyXBKYMUNGMJCLSH-ZPHPHTNESA-N
XLogP3.56
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.56
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'}

Analyze ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340654
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
2-(5-chlorothiophen-2-yl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41340731
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4296735
ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851700) is ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XBKYMUNGMJCLSH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14ClN3O5S2/c1-2-26-16(23)9-20-12-7-10(21(24)25)3-5-13(12)28-17(20)19-15(22)8-11-4-6-14(18)27-11/h3-7H,2,8-9H2,1H3/b19-17-.
What are the key properties of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 439.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).