methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate

C14H10ClNO3S — CID 139676391

IUPACmethyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate
SMILESCOC(=O)Cc1cccc2oc(-c3sccc3Cl)nc12
InChIInChI=1S/C14H10ClNO3S/c1-18-11(17)7-8-3-2-4-10-12(8)16-14(19-10)13-9(15)5-6-20-13/h2-6H,7H2,1H3
InChIKeyBUPWCGLGPUAEGL-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.93
Rot. Bonds3

About methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate

methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate (PubChem CID 139676391) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate
PubChem CID139676391
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Namemethyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate
SMILESCOC(=O)Cc1cccc2oc(-c3sccc3Cl)nc12
InChIInChI=1S/C14H10ClNO3S/c1-18-11(17)7-8-3-2-4-10-12(8)16-14(19-10)13-9(15)5-6-20-13/h2-6H,7H2,1H3
InChIKeyBUPWCGLGPUAEGL-UHFFFAOYSA-N
XLogP3.93
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(furan-2-yl)-1,3-benzoxazol-4-yl]acetate
CID 139676404
methyl 2-(2,1-benzothiazol-7-yl)acetate
CID 134110087
(2-thiophen-2-yl-1,3-benzoxazol-4-yl)methanol
CID 54527249
methyl 2-(4-amino-1,3-benzoxazol-2-yl)acetate
CID 131332888
methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
CID 69104446
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
methyl 2-(1,3-benzothiazol-7-yl)acetate
CID 162379786
methyl 2-(2-chloro-1,3-benzoxazol-5-yl)acetate
CID 66912251
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
(2-methoxy-1,3-benzoxazol-4-yl)methanol
CID 117277912
methyl 2-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetate
CID 61334161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate (CID 139676391) is methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate is COC(=O)Cc1cccc2oc(-c3sccc3Cl)nc12.
What is the InChIKey of methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate?
The InChIKey is BUPWCGLGPUAEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-18-11(17)7-8-3-2-4-10-12(8)16-14(19-10)13-9(15)5-6-20-13/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate?
methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate has a molecular weight of 307.76 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate is sourced from PubChem (CID 139676391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).