(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid

C20H17F2NO4S — CID 6224122

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
SMILESCOc1cccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1OC(F)F
InChIInChI=1S/C20H17F2NO4S/c1-26-15-7-4-5-12(18(15)27-20(21)22)11-13(9-10-17(24)25)19-23-14-6-2-3-8-16(14)28-19/h2-8,11,20H,9-10H2,1H3,(H,24,25)/b13-11+
InChIKeyJILDAEMFHSCYLK-ACCUITESSA-N
MW405.42 g/mol
LogP5.31
Rot. Bonds8

About (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid (PubChem CID 6224122) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
PubChem CID6224122
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
SMILESCOc1cccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1OC(F)F
InChIInChI=1S/C20H17F2NO4S/c1-26-15-7-4-5-12(18(15)27-20(21)22)11-13(9-10-17(24)25)19-23-14-6-2-3-8-16(14)28-19/h2-8,11,20H,9-10H2,1H3,(H,24,25)/b13-11+
InChIKeyJILDAEMFHSCYLK-ACCUITESSA-N
XLogP5.31
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
CID 7516010
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid (CID 6224122) is (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid is COc1cccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1OC(F)F.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The InChIKey is JILDAEMFHSCYLK-ACCUITESSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-26-15-7-4-5-12(18(15)27-20(21)22)11-13(9-10-17(24)25)19-23-14-6-2-3-8-16(14)28-19/h2-8,11,20H,9-10H2,1H3,(H,24,25)/b13-11+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid has a molecular weight of 405.42 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid is sourced from PubChem (CID 6224122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).