(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C22H21N3O5S2 — CID 18898814

IUPAC(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C22H21N3O5S2/c1-3-17(21(29)25-22-24-16-8-7-14(30-2)12-18(16)32-22)31-15-6-4-5-13(11-15)23-19(26)9-10-20(27)28/h4-12,17H,3H2,1-2H3,(H,23,26)(H,27,28)(H,24,25,29)/b10-9+
InChIKeyHRINMEXHMZMJDT-MDZDMXLPSA-N
MW471.56 g/mol
LogP4.39
Rot. Bonds9

About (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18898814) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18898814
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C22H21N3O5S2/c1-3-17(21(29)25-22-24-16-8-7-14(30-2)12-18(16)32-22)31-15-6-4-5-13(11-15)23-19(26)9-10-20(27)28/h4-12,17H,3H2,1-2H3,(H,23,26)(H,27,28)(H,24,25,29)/b10-9+
InChIKeyHRINMEXHMZMJDT-MDZDMXLPSA-N
XLogP4.39
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
N-[(E)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19319998
(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319134
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319709
2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299362
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
4-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898889
N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320144
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912982
(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18898809

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18898814) is (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc2ccc(OC)cc2s1.
What is the InChIKey of (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is HRINMEXHMZMJDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-3-17(21(29)25-22-24-16-8-7-14(30-2)12-18(16)32-22)31-15-6-4-5-13(11-15)23-19(26)9-10-20(27)28/h4-12,17H,3H2,1-2H3,(H,23,26)(H,27,28)(H,24,25,29)/b10-9+.
What are the key properties of (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18898814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).