methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate

C19H20N2O3S2 — CID 41340098

IUPACmethyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C19H20N2O3S2/c1-12(2)13-6-7-15-16(9-13)26-19(21(15)11-18(23)24-3)20-17(22)10-14-5-4-8-25-14/h4-9,12H,10-11H2,1-3H3/b20-19-
InChIKeyYITJEJVKAMNCQD-VXPUYCOJSA-N
MW388.51 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41340098) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41340098
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Namemethyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C19H20N2O3S2/c1-12(2)13-6-7-15-16(9-13)26-19(21(15)11-18(23)24-3)20-17(22)10-14-5-4-8-25-14/h4-9,12H,10-11H2,1-3H3/b20-19-
InChIKeyYITJEJVKAMNCQD-VXPUYCOJSA-N
XLogP3.73
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41340106
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997397
ethyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 43942394
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340186
methyl 2-[2-(5-chlorothiophen-2-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41340699

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41340098) is methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YITJEJVKAMNCQD-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-12(2)13-6-7-15-16(9-13)26-19(21(15)11-18(23)24-3)20-17(22)10-14-5-4-8-25-14/h4-9,12H,10-11H2,1-3H3/b20-19-.
What are the key properties of methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 388.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-propan-2-yl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41340098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).