2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid

C23H31N3O5S — CID 67545669

IUPAC2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
SMILESC=CC(=O)N(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCCC1
InChIInChI=1S/C23H31N3O5S/c1-2-19(28)26(17-8-6-4-3-5-7-9-17)15-14-25(23(30)31)13-12-16-10-11-18(27)20-21(16)32-22(29)24-20/h2,10-11,17,27H,1,3-9,12-15H2,(H,24,29)(H,30,31)
InChIKeySRWBWIILEDEKOI-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.95
Rot. Bonds8

About 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid

2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid (PubChem CID 67545669) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
PubChem CID67545669
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
SMILESC=CC(=O)N(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCCC1
InChIInChI=1S/C23H31N3O5S/c1-2-19(28)26(17-8-6-4-3-5-7-9-17)15-14-25(23(30)31)13-12-16-10-11-18(27)20-21(16)32-22(29)24-20/h2,10-11,17,27H,1,3-9,12-15H2,(H,24,29)(H,30,31)
InChIKeySRWBWIILEDEKOI-UHFFFAOYSA-N
XLogP3.95
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The IUPAC name of 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid (CID 67545669) is 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid.
What is the SMILES notation for 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The canonical SMILES for 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid is C=CC(=O)N(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C1CCCCCCC1.
What is the InChIKey of 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The InChIKey is SRWBWIILEDEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-2-19(28)26(17-8-6-4-3-5-7-9-17)15-14-25(23(30)31)13-12-16-10-11-18(27)20-21(16)32-22(29)24-20/h2,10-11,17,27H,1,3-9,12-15H2,(H,24,29)(H,30,31).
What are the key properties of 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid has a molecular weight of 461.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclooctyl(prop-2-enoyl)amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid is sourced from PubChem (CID 67545669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).