4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid

C19H18N2O4S2 — CID 17386453

IUPAC4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C19H18N2O4S2/c1-2-25-14-7-8-15-16(9-14)27-19(21-15)26-11-17(22)20-10-12-3-5-13(6-4-12)18(23)24/h3-9H,2,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXQNWRJJWMKVCJG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.80
Rot. Bonds8

About 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid

4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid (PubChem CID 17386453) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid
PubChem CID17386453
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid
SMILESCCOc1ccc2nc(SCC(=O)NCc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C19H18N2O4S2/c1-2-25-14-7-8-15-16(9-14)27-19(21-15)26-11-17(22)20-10-12-3-5-13(6-4-12)18(23)24/h3-9H,2,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXQNWRJJWMKVCJG-UHFFFAOYSA-N
XLogP3.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid (CID 17386453) is 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid is CCOc1ccc2nc(SCC(=O)NCc3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid?
The InChIKey is XQNWRJJWMKVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-2-25-14-7-8-15-16(9-14)27-19(21-15)26-11-17(22)20-10-12-3-5-13(6-4-12)18(23)24/h3-9H,2,10-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid?
4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 17386453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).