methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C18H15ClN2O5S2 — CID 41340699

IUPACmethyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN2O5S2/c1-25-16(23)9-21-12-5-3-10(17(24)26-2)7-13(12)28-18(21)20-15(22)8-11-4-6-14(19)27-11/h3-7H,8-9H2,1-2H3/b20-18-
InChIKeyAAWRILZTONNFAR-ZZEZOPTASA-N
MW438.91 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41340699) has the molecular formula C18H15ClN2O5S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41340699
Molecular FormulaC18H15ClN2O5S2
Molecular Weight438.91 g/mol
Exact Mass438.01
IUPAC Namemethyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN2O5S2/c1-25-16(23)9-21-12-5-3-10(17(24)26-2)7-13(12)28-18(21)20-15(22)8-11-4-6-14(19)27-11/h3-7H,8-9H2,1-2H3/b20-18-
InChIKeyAAWRILZTONNFAR-ZZEZOPTASA-N
XLogP3.05
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41340870
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340651
methyl 2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16913016
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940916
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41340650
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 43940990
methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939751
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 41340699) is methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is AAWRILZTONNFAR-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15ClN2O5S2/c1-25-16(23)9-21-12-5-3-10(17(24)26-2)7-13(12)28-18(21)20-15(22)8-11-4-6-14(19)27-11/h3-7H,8-9H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 438.91 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).