2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid

C23H19N3O4S — CID 89180856

IUPAC2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCC(=O)Nc1nc2cc(C)c(CC(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1
InChIInChI=1S/C23H19N3O4S/c1-11-9-16-22(31-23(26-16)25-12(2)27)20(15(11)10-18(28)29)14-3-4-17-19-13(6-8-30-17)5-7-24-21(14)19/h3-5,7,9H,6,8,10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyFCZTWNNUVZJDGW-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.34
Rot. Bonds4

About 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid

2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 89180856) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid
PubChem CID89180856
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid
SMILESCC(=O)Nc1nc2cc(C)c(CC(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1
InChIInChI=1S/C23H19N3O4S/c1-11-9-16-22(31-23(26-16)25-12(2)27)20(15(11)10-18(28)29)14-3-4-17-19-13(6-8-30-17)5-7-24-21(14)19/h3-5,7,9H,6,8,10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyFCZTWNNUVZJDGW-UHFFFAOYSA-N
XLogP4.34
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid (CID 89180856) is 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid is CC(=O)Nc1nc2cc(C)c(CC(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2s1.
What is the InChIKey of 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is FCZTWNNUVZJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-11-9-16-22(31-23(26-16)25-12(2)27)20(15(11)10-18(28)29)14-3-4-17-19-13(6-8-30-17)5-7-24-21(14)19/h3-5,7,9H,6,8,10H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid?
2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 433.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamido-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 89180856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).