(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid

C21H21NO5S — CID 6224052

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C(\CCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H21NO5S/c1-25-16-12-18(27-3)17(26-2)11-14(16)10-13(8-9-20(23)24)21-22-15-6-4-5-7-19(15)28-21/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b13-10+
InChIKeyNAYPUNSHGPNWDK-JLHYYAGUSA-N
MW399.47 g/mol
LogP4.73
Rot. Bonds8

About (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid (PubChem CID 6224052) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
PubChem CID6224052
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C(\CCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C21H21NO5S/c1-25-16-12-18(27-3)17(26-2)11-14(16)10-13(8-9-20(23)24)21-22-15-6-4-5-7-19(15)28-21/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b13-10+
InChIKeyNAYPUNSHGPNWDK-JLHYYAGUSA-N
XLogP4.73
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid (CID 6224052) is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid is COc1cc(OC)c(OC)cc1/C=C(\CCC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid?
The InChIKey is NAYPUNSHGPNWDK-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-25-16-12-18(27-3)17(26-2)11-14(16)10-13(8-9-20(23)24)21-22-15-6-4-5-7-19(15)28-21/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b13-10+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 6224052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).