methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate

C14H15ClN2O5S — CID 22634320

IUPACmethyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NOC(=O)OC(C)(C)C)sc2c1Cl
InChIInChI=1S/C14H15ClN2O5S/c1-14(2,3)21-13(19)22-17-12-16-8-6-5-7(11(18)20-4)9(15)10(8)23-12/h5-6H,1-4H3,(H,16,17)
InChIKeyBYPKXHSFPMNQJA-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.01
Rot. Bonds3

About methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate

methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 22634320) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate
PubChem CID22634320
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Namemethyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NOC(=O)OC(C)(C)C)sc2c1Cl
InChIInChI=1S/C14H15ClN2O5S/c1-14(2,3)21-13(19)22-17-12-16-8-6-5-7(11(18)20-4)9(15)10(8)23-12/h5-6H,1-4H3,(H,16,17)
InChIKeyBYPKXHSFPMNQJA-UHFFFAOYSA-N
XLogP4.01
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate (CID 22634320) is methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NOC(=O)OC(C)(C)C)sc2c1Cl.
What is the InChIKey of methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is BYPKXHSFPMNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c1-14(2,3)21-13(19)22-17-12-16-8-6-5-7(11(18)20-4)9(15)10(8)23-12/h5-6H,1-4H3,(H,16,17).
What are the key properties of methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate?
methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 358.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 22634320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).