(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid

C26H24N2O6S2 — CID 6145847

IUPAC(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O6S2/c29-25(30)12-7-19(26-27-22-3-1-2-4-24(22)35-26)17-20-8-11-23(34-20)18-5-9-21(10-6-18)36(31,32)28-13-15-33-16-14-28/h1-6,8-11,17H,7,12-16H2,(H,29,30)/b19-17-
InChIKeyOZUROPXOMHEMCL-ZPHPHTNESA-N
MW524.62 g/mol
LogP4.98
Rot. Bonds8

About (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid

(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid (PubChem CID 6145847) has the molecular formula C26H24N2O6S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
PubChem CID6145847
Molecular FormulaC26H24N2O6S2
Molecular Weight524.62 g/mol
Exact Mass524.11
IUPAC Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
SMILESO=C(O)CC/C(=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O6S2/c29-25(30)12-7-19(26-27-22-3-1-2-4-24(22)35-26)17-20-8-11-23(34-20)18-5-9-21(10-6-18)36(31,32)28-13-15-33-16-14-28/h1-6,8-11,17H,7,12-16H2,(H,29,30)/b19-17-
InChIKeyOZUROPXOMHEMCL-ZPHPHTNESA-N
XLogP4.98
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
CID 4065751
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
CID 92945399
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
CID 18272711
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16559872
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2087430
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid (CID 6145847) is (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid is O=C(O)CC/C(=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid?
The InChIKey is OZUROPXOMHEMCL-ZPHPHTNESA-N. The full InChI is InChI=1S/C26H24N2O6S2/c29-25(30)12-7-19(26-27-22-3-1-2-4-24(22)35-26)17-20-8-11-23(34-20)18-5-9-21(10-6-18)36(31,32)28-13-15-33-16-14-28/h1-6,8-11,17H,7,12-16H2,(H,29,30)/b19-17-.
What are the key properties of (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid?
(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid is sourced from PubChem (CID 6145847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).