cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C21H20N2O3S — CID 8020618

IUPACcis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)[C@@H]4C[C@@H]4C)cc3)sc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-3-8-17-18(9-12)27-20(23-17)14-4-6-15(7-5-14)22-19(24)11-26-21(25)16-10-13(16)2/h3-9,13,16H,10-11H2,1-2H3,(H,22,24)/t13-,16+/m0/s1
InChIKeyDXFRCVNZJXPELV-XJKSGUPXSA-N
MW380.47 g/mol
LogP4.41
Rot. Bonds5

About cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020618) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020618
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namecis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)[C@@H]4C[C@@H]4C)cc3)sc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-3-8-17-18(9-12)27-20(23-17)14-4-6-15(7-5-14)22-19(24)11-26-21(25)16-10-13(16)2/h3-9,13,16H,10-11H2,1-2H3,(H,22,24)/t13-,16+/m0/s1
InChIKeyDXFRCVNZJXPELV-XJKSGUPXSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2359770
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8625558
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519652
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353424
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 23935183
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584027
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4619285
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 23738093
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2357414

Frequently Asked Questions

What is the IUPAC name of cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 8020618) is cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)[C@@H]4C[C@@H]4C)cc3)sc2c1.
What is the InChIKey of cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is DXFRCVNZJXPELV-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-12-3-8-17-18(9-12)27-20(23-17)14-4-6-15(7-5-14)22-19(24)11-26-21(25)16-10-13(16)2/h3-9,13,16H,10-11H2,1-2H3,(H,22,24)/t13-,16+/m0/s1.
What are the key properties of cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).