(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate

C21H13FNO3S- — CID 7858207

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate
SMILESO=C([O-])C/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25)/p-1/b14-11+
InChIKeyGTUBYPRLFFPSES-SDNWHVSQSA-M
MW378.40 g/mol
LogP4.38
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate

(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate (PubChem CID 7858207) has the molecular formula C21H13FNO3S- and a molecular weight of 378.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate
PubChem CID7858207
Molecular FormulaC21H13FNO3S-
Molecular Weight378.40 g/mol
Exact Mass378.06
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate
SMILESO=C([O-])C/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25)/p-1/b14-11+
InChIKeyGTUBYPRLFFPSES-SDNWHVSQSA-M
XLogP4.38
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
CID 18272711
(Z)-4-(1,3-benzothiazol-2-yl)-5-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]pent-4-enoic acid
CID 6145847
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-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate (CID 7858207) is (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate is O=C([O-])C/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate?
The InChIKey is GTUBYPRLFFPSES-SDNWHVSQSA-M. The full InChI is InChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25)/p-1/b14-11+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate has a molecular weight of 378.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate is sourced from PubChem (CID 7858207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).