4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

C21H20N4O5S2 — CID 74394106

IUPAC4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
SMILESO=C(O)CC(NC(=O)CS)C(=O)NCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O5S2/c26-17(10-22-20(30)15(9-19(28)29)24-18(27)11-31)23-13-7-5-12(6-8-13)21-25-14-3-1-2-4-16(14)32-21/h1-8,15,31H,9-11H2,(H,22,30)(H,23,26)(H,24,27)(H,28,29)
InChIKeyIHNLZGAQXWYAAA-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.91
Rot. Bonds9

About 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (PubChem CID 74394106) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
PubChem CID74394106
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
SMILESO=C(O)CC(NC(=O)CS)C(=O)NCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O5S2/c26-17(10-22-20(30)15(9-19(28)29)24-18(27)11-31)23-13-7-5-12(6-8-13)21-25-14-3-1-2-4-16(14)32-21/h1-8,15,31H,9-11H2,(H,22,30)(H,23,26)(H,24,27)(H,28,29)
InChIKeyIHNLZGAQXWYAAA-UHFFFAOYSA-N
XLogP1.91
TPSA137.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (CID 74394106) is 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is O=C(O)CC(NC(=O)CS)C(=O)NCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The InChIKey is IHNLZGAQXWYAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c26-17(10-22-20(30)15(9-19(28)29)24-18(27)11-31)23-13-7-5-12(6-8-13)21-25-14-3-1-2-4-16(14)32-21/h1-8,15,31H,9-11H2,(H,22,30)(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid has a molecular weight of 472.55 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 74394106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).