methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C16H18N2O3S — CID 5310237

IUPACmethyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H18N2O3S/c1-9-6-10(2)14-12(7-9)18(8-13(19)21-3)16(22-14)17-15(20)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3/b17-16-
InChIKeyBGKOVADYQFMBCB-MSUUIHNZSA-N
MW318.40 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 5310237) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID5310237
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C16H18N2O3S/c1-9-6-10(2)14-12(7-9)18(8-13(19)21-3)16(22-14)17-15(20)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3/b17-16-
InChIKeyBGKOVADYQFMBCB-MSUUIHNZSA-N
XLogP2.33
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 5310237) is methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CC2)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BGKOVADYQFMBCB-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-6-10(2)14-12(7-9)18(8-13(19)21-3)16(22-14)17-15(20)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3/b17-16-.
What are the key properties of methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 318.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclopropanecarbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5310237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).