methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate

C13H13NO3S — CID 170501642

IUPACmethyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO3S/c1-16-9-6-7-10-11(8-9)18-12(14-10)4-3-5-13(15)17-2/h3-4,6-8H,5H2,1-2H3
InChIKeyPWOMKIBHESRQRX-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate

methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate (PubChem CID 170501642) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
PubChem CID170501642
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H13NO3S/c1-16-9-6-7-10-11(8-9)18-12(14-10)4-3-5-13(15)17-2/h3-4,6-8H,5H2,1-2H3
InChIKeyPWOMKIBHESRQRX-UHFFFAOYSA-N
XLogP2.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate?
The IUPAC name of methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate (CID 170501642) is methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate?
The canonical SMILES for methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate is COC(=O)CC=Cc1nc2ccc(OC)cc2s1.
What is the InChIKey of methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate?
The InChIKey is PWOMKIBHESRQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-16-9-6-7-10-11(8-9)18-12(14-10)4-3-5-13(15)17-2/h3-4,6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate?
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate has a molecular weight of 263.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate is sourced from PubChem (CID 170501642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).