methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate

C15H16ClNO4S — CID 134181503

IUPACmethyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(O)c2cc(OC)cc3sc(Cl)nc23)CCC1
InChIInChI=1S/C15H16ClNO4S/c1-20-8-6-9(11-10(7-8)22-14(16)17-11)12(18)15(4-3-5-15)13(19)21-2/h6-7,12,18H,3-5H2,1-2H3
InChIKeyVCCPFSOMSMWGFG-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.34
Rot. Bonds4

About methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate

methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate (PubChem CID 134181503) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate
PubChem CID134181503
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Namemethyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(O)c2cc(OC)cc3sc(Cl)nc23)CCC1
InChIInChI=1S/C15H16ClNO4S/c1-20-8-6-9(11-10(7-8)22-14(16)17-11)12(18)15(4-3-5-15)13(19)21-2/h6-7,12,18H,3-5H2,1-2H3
InChIKeyVCCPFSOMSMWGFG-UHFFFAOYSA-N
XLogP3.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate (CID 134181503) is methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate is COC(=O)C1(C(O)c2cc(OC)cc3sc(Cl)nc23)CCC1.
What is the InChIKey of methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate?
The InChIKey is VCCPFSOMSMWGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-20-8-6-9(11-10(7-8)22-14(16)17-11)12(18)15(4-3-5-15)13(19)21-2/h6-7,12,18H,3-5H2,1-2H3.
What are the key properties of methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate?
methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate has a molecular weight of 341.82 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-hydroxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 134181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).