(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate

C23H24NO4S- — CID 7516007

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
SMILESCOc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1OCC(C)C
InChIInChI=1S/C23H25NO4S/c1-15(2)14-28-20-13-16(8-10-19(20)27-3)12-17(9-11-22(25)26)23-24-18-6-4-5-7-21(18)29-23/h4-8,10,12-13,15H,9,11,14H2,1-3H3,(H,25,26)/p-1/b17-12+
InChIKeyJZYUUQSIQVHIFA-SFQUDFHCSA-M
MW410.52 g/mol
LogP4.41
Rot. Bonds9

About (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate (PubChem CID 7516007) has the molecular formula C23H24NO4S- and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
PubChem CID7516007
Molecular FormulaC23H24NO4S-
Molecular Weight410.52 g/mol
Exact Mass410.14
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
SMILESCOc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1OCC(C)C
InChIInChI=1S/C23H25NO4S/c1-15(2)14-28-20-13-16(8-10-19(20)27-3)12-17(9-11-22(25)26)23-24-18-6-4-5-7-21(18)29-23/h4-8,10,12-13,15H,9,11,14H2,1-3H3,(H,25,26)/p-1/b17-12+
InChIKeyJZYUUQSIQVHIFA-SFQUDFHCSA-M
XLogP4.41
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate with MolForge

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(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-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
(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-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate (CID 7516007) is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate is COc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1OCC(C)C.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate?
The InChIKey is JZYUUQSIQVHIFA-SFQUDFHCSA-M. The full InChI is InChI=1S/C23H25NO4S/c1-15(2)14-28-20-13-16(8-10-19(20)27-3)12-17(9-11-22(25)26)23-24-18-6-4-5-7-21(18)29-23/h4-8,10,12-13,15H,9,11,14H2,1-3H3,(H,25,26)/p-1/b17-12+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate has a molecular weight of 410.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 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-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate is sourced from PubChem (CID 7516007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).