2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid

C16H18N2O5S — CID 18967151

IUPAC2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
SMILESO=C(O)CC(Cc1nc2c(N3CCOCC3)cccc2s1)C(=O)O
InChIInChI=1S/C16H18N2O5S/c19-14(20)9-10(16(21)22)8-13-17-15-11(2-1-3-12(15)24-13)18-4-6-23-7-5-18/h1-3,10H,4-9H2,(H,19,20)(H,21,22)
InChIKeyXWZMMKUJRWVHRV-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.85
Rot. Bonds6

About 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid

2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid (PubChem CID 18967151) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
PubChem CID18967151
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
SMILESO=C(O)CC(Cc1nc2c(N3CCOCC3)cccc2s1)C(=O)O
InChIInChI=1S/C16H18N2O5S/c19-14(20)9-10(16(21)22)8-13-17-15-11(2-1-3-12(15)24-13)18-4-6-23-7-5-18/h1-3,10H,4-9H2,(H,19,20)(H,21,22)
InChIKeyXWZMMKUJRWVHRV-UHFFFAOYSA-N
XLogP1.85
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The IUPAC name of 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid (CID 18967151) is 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The canonical SMILES for 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid is O=C(O)CC(Cc1nc2c(N3CCOCC3)cccc2s1)C(=O)O.
What is the InChIKey of 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The InChIKey is XWZMMKUJRWVHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-14(20)9-10(16(21)22)8-13-17-15-11(2-1-3-12(15)24-13)18-4-6-23-7-5-18/h1-3,10H,4-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid has a molecular weight of 350.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-yl-1,3-benzothiazol-2-yl)methyl]butanedioic acid is sourced from PubChem (CID 18967151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).