(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid

C22H23NO4S — CID 92945343

IUPAC(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
SMILESCCCOc1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H23NO4S/c1-3-12-27-18-10-8-15(14-19(18)26-2)13-16(9-11-21(24)25)22-23-17-6-4-5-7-20(17)28-22/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,24,25)/b16-13-
InChIKeySQBSTBFGLWGEKQ-SSZFMOIBSA-N
MW397.50 g/mol
LogP5.50
Rot. Bonds9

About (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid

(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid (PubChem CID 92945343) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
PubChem CID92945343
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
SMILESCCCOc1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H23NO4S/c1-3-12-27-18-10-8-15(14-19(18)26-2)13-16(9-11-21(24)25)22-23-17-6-4-5-7-20(17)28-22/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,24,25)/b16-13-
InChIKeySQBSTBFGLWGEKQ-SSZFMOIBSA-N
XLogP5.50
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid (CID 92945343) is (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid is CCCOc1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid?
The InChIKey is SQBSTBFGLWGEKQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-12-27-18-10-8-15(14-19(18)26-2)13-16(9-11-21(24)25)22-23-17-6-4-5-7-20(17)28-22/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid?
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid has a molecular weight of 397.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 92945343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).