4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C21H21N3O4S2 — CID 18898889

IUPAC4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O4S2/c1-2-16(20(28)24-21-23-15-8-3-4-9-17(15)30-21)29-14-7-5-6-13(12-14)22-18(25)10-11-19(26)27/h3-9,12,16H,2,10-11H2,1H3,(H,22,25)(H,26,27)(H,23,24,28)
InChIKeyMALVQMPMIZSKAX-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.61
Rot. Bonds9

About 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898889) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18898889
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N3O4S2/c1-2-16(20(28)24-21-23-15-8-3-4-9-17(15)30-21)29-14-7-5-6-13(12-14)22-18(25)10-11-19(26)27/h3-9,12,16H,2,10-11H2,1H3,(H,22,25)(H,26,27)(H,23,24,28)
InChIKeyMALVQMPMIZSKAX-UHFFFAOYSA-N
XLogP4.61
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898814
N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320649
N-[(Z)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321657
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18912478
4-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897163
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18898889) is 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CCC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is MALVQMPMIZSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-2-16(20(28)24-21-23-15-8-3-4-9-17(15)30-21)29-14-7-5-6-13(12-14)22-18(25)10-11-19(26)27/h3-9,12,16H,2,10-11H2,1H3,(H,22,25)(H,26,27)(H,23,24,28).
What are the key properties of 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).