(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid

C25H23N3O3S — CID 92945399

IUPAC(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1cc2ccccc2nc1N1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C25H23N3O3S/c29-23(30)10-9-18(25-27-21-7-3-4-8-22(21)32-25)16-19-15-17-5-1-2-6-20(17)26-24(19)28-11-13-31-14-12-28/h1-8,15-16H,9-14H2,(H,29,30)/b18-16-
InChIKeyBHAKXGWEEXIMFM-VLGSPTGOSA-N
MW445.54 g/mol
LogP5.09
Rot. Bonds6

About (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid

(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid (PubChem CID 92945399) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
PubChem CID92945399
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1cc2ccccc2nc1N1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C25H23N3O3S/c29-23(30)10-9-18(25-27-21-7-3-4-8-22(21)32-25)16-19-15-17-5-1-2-6-20(17)26-24(19)28-11-13-31-14-12-28/h1-8,15-16H,9-14H2,(H,29,30)/b18-16-
InChIKeyBHAKXGWEEXIMFM-VLGSPTGOSA-N
XLogP5.09
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid with MolForge

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
CID 6145847
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 42996969
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid (CID 92945399) is (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid is O=C(O)CC/C(=C/c1cc2ccccc2nc1N1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid?
The InChIKey is BHAKXGWEEXIMFM-VLGSPTGOSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-23(30)10-9-18(25-27-21-7-3-4-8-22(21)32-25)16-19-15-17-5-1-2-6-20(17)26-24(19)28-11-13-31-14-12-28/h1-8,15-16H,9-14H2,(H,29,30)/b18-16-.
What are the key properties of (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid?
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid has a molecular weight of 445.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid is sourced from PubChem (CID 92945399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).