trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C16H18N2O4S — CID 8019883

IUPACtrans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)[C@@H]3C[C@H]3C)sc2c1
InChIInChI=1S/C16H18N2O4S/c1-3-21-10-4-5-12-13(7-10)23-16(17-12)18-14(19)8-22-15(20)11-6-9(11)2/h4-5,7,9,11H,3,6,8H2,1-2H3,(H,17,18,19)/t9-,11-/m1/s1
InChIKeyLHDBFIQIHZQDCX-MWLCHTKSSA-N
MW334.40 g/mol
LogP2.83
Rot. Bonds6

About trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019883) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019883
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nametrans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)[C@@H]3C[C@H]3C)sc2c1
InChIInChI=1S/C16H18N2O4S/c1-3-21-10-4-5-12-13(7-10)23-16(17-12)18-14(19)8-22-15(20)11-6-9(11)2/h4-5,7,9,11H,3,6,8H2,1-2H3,(H,17,18,19)/t9-,11-/m1/s1
InChIKeyLHDBFIQIHZQDCX-MWLCHTKSSA-N
XLogP2.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7926150
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23773542
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453

Frequently Asked Questions

What is the IUPAC name of trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8019883) is trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is CCOc1ccc2nc(NC(=O)COC(=O)[C@@H]3C[C@H]3C)sc2c1.
What is the InChIKey of trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is LHDBFIQIHZQDCX-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-21-10-4-5-12-13(7-10)23-16(17-12)18-14(19)8-22-15(20)11-6-9(11)2/h4-5,7,9,11H,3,6,8H2,1-2H3,(H,17,18,19)/t9-,11-/m1/s1.
What are the key properties of trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).