4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid

C21H18N2O5S — CID 54187924

IUPAC4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid
SMILESCOc1cc(CCC(=O)Nc2nc3ccccc3s2)ccc1C(=O)C=CC(=O)O
InChIInChI=1S/C21H18N2O5S/c1-28-17-12-13(6-8-14(17)16(24)9-11-20(26)27)7-10-19(25)23-21-22-15-4-2-3-5-18(15)29-21/h2-6,8-9,11-12H,7,10H2,1H3,(H,26,27)(H,22,23,25)
InChIKeyPGKMTTUKLDFUEY-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.70
Rot. Bonds8

About 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid

4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid (PubChem CID 54187924) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid
PubChem CID54187924
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid
SMILESCOc1cc(CCC(=O)Nc2nc3ccccc3s2)ccc1C(=O)C=CC(=O)O
InChIInChI=1S/C21H18N2O5S/c1-28-17-12-13(6-8-14(17)16(24)9-11-20(26)27)7-10-19(25)23-21-22-15-4-2-3-5-18(15)29-21/h2-6,8-9,11-12H,7,10H2,1H3,(H,26,27)(H,22,23,25)
InChIKeyPGKMTTUKLDFUEY-UHFFFAOYSA-N
XLogP3.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]-3-propan-2-ylphenyl]-4-oxobut-2-enoic acid
CID 54214798
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 53269144
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289506
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 24564610
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
N-(1,3-benzothiazol-2-yl)-2-methoxy-4-methylsulfanylbenzamide
CID 3512534

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid (CID 54187924) is 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid is COc1cc(CCC(=O)Nc2nc3ccccc3s2)ccc1C(=O)C=CC(=O)O.
What is the InChIKey of 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid?
The InChIKey is PGKMTTUKLDFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-28-17-12-13(6-8-14(17)16(24)9-11-20(26)27)7-10-19(25)23-21-22-15-4-2-3-5-18(15)29-21/h2-6,8-9,11-12H,7,10H2,1H3,(H,26,27)(H,22,23,25).
What are the key properties of 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid?
4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).