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

C18H16N2O4S2 — CID 1321404

IUPAC4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S2/c1-2-24-13-7-8-14-15(9-13)26-18(20-14)25-10-16(21)19-12-5-3-11(4-6-12)17(22)23/h3-9H,2,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyFIQZOVFOBQPVBR-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.12
Rot. Bonds7

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

4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1321404) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID1321404
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S2/c1-2-24-13-7-8-14-15(9-13)26-18(20-14)25-10-16(21)19-12-5-3-11(4-6-12)17(22)23/h3-9H,2,10H2,1H3,(H,19,21)(H,22,23)
InChIKeyFIQZOVFOBQPVBR-UHFFFAOYSA-N
XLogP4.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 17324739
2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880785
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
N-(2-benzoyl-4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2390842
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
2-(4-ethoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9428028

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 1321404) is 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is CCOc1ccc2nc(SCC(=O)Nc3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is FIQZOVFOBQPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-2-24-13-7-8-14-15(9-13)26-18(20-14)25-10-16(21)19-12-5-3-11(4-6-12)17(22)23/h3-9H,2,10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.12, 7 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]benzoic acid is sourced from PubChem (CID 1321404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).