ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C22H20N2O4S — CID 40700313

IUPACethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(OC)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H20N2O4S/c1-4-12-24-18-11-8-16(21(26)28-5-2)14-19(18)29-22(24)23-20(25)13-15-6-9-17(27-3)10-7-15/h1,6-11,14H,5,12-13H2,2-3H3/b23-22-
InChIKeyDNZXXXUPXIHQLP-FCQUAONHSA-N
MW408.48 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 40700313) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID40700313
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(OC)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H20N2O4S/c1-4-12-24-18-11-8-16(21(26)28-5-2)14-19(18)29-22(24)23-20(25)13-15-6-9-17(27-3)10-7-15/h1,6-11,14H,5,12-13H2,2-3H3/b23-22-
InChIKeyDNZXXXUPXIHQLP-FCQUAONHSA-N
XLogP3.19
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-ethoxyphenoxy)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945012
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912518
ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 40700313) is ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)Cc2ccc(OC)cc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is DNZXXXUPXIHQLP-FCQUAONHSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-4-12-24-18-11-8-16(21(26)28-5-2)14-19(18)29-22(24)23-20(25)13-15-6-9-17(27-3)10-7-15/h1,6-11,14H,5,12-13H2,2-3H3/b23-22-.
What are the key properties of ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40700313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).