(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid

C26H22N2O4S — CID 6224181

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H22N2O4S/c1-32-21-12-9-18(10-13-21)25(31)27-20-6-4-5-17(16-20)15-19(11-14-24(29)30)26-28-22-7-2-3-8-23(22)33-26/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,31)(H,29,30)/b19-15+
InChIKeyVOYVZKMRCLUBFD-XDJHFCHBSA-N
MW458.54 g/mol
LogP5.96
Rot. Bonds8

About (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid (PubChem CID 6224181) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid
PubChem CID6224181
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H22N2O4S/c1-32-21-12-9-18(10-13-21)25(31)27-20-6-4-5-17(16-20)15-19(11-14-24(29)30)26-28-22-7-2-3-8-23(22)33-26/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,31)(H,29,30)/b19-15+
InChIKeyVOYVZKMRCLUBFD-XDJHFCHBSA-N
XLogP5.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid (CID 6224181) is (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid is COc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid?
The InChIKey is VOYVZKMRCLUBFD-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-32-21-12-9-18(10-13-21)25(31)27-20-6-4-5-17(16-20)15-19(11-14-24(29)30)26-28-22-7-2-3-8-23(22)33-26/h2-10,12-13,15-16H,11,14H2,1H3,(H,27,31)(H,29,30)/b19-15+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 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-[3-[(4-methoxybenzoyl)amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 6224181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).