(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate

C21H20NO4S- — CID 7991436

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
SMILESCCOc1cc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H21NO4S/c1-3-26-18-13-14(8-10-17(18)25-2)12-15(9-11-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,23,24)/p-1/b15-12+
InChIKeyOLQOFYZDOAKOAC-NTCAYCPXSA-M
MW382.46 g/mol
LogP3.77
Rot. Bonds8

About (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate (PubChem CID 7991436) has the molecular formula C21H20NO4S- and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
PubChem CID7991436
Molecular FormulaC21H20NO4S-
Molecular Weight382.46 g/mol
Exact Mass382.11
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
SMILESCCOc1cc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C21H21NO4S/c1-3-26-18-13-14(8-10-17(18)25-2)12-15(9-11-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,23,24)/p-1/b15-12+
InChIKeyOLQOFYZDOAKOAC-NTCAYCPXSA-M
XLogP3.77
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(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-naphthalen-2-ylpent-4-enoate
CID 7970844
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(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-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
(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-(3-ethoxy-4-methoxyphenyl)pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate (CID 7991436) is (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate is CCOc1cc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)ccc1OC.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate?
The InChIKey is OLQOFYZDOAKOAC-NTCAYCPXSA-M. The full InChI is InChI=1S/C21H21NO4S/c1-3-26-18-13-14(8-10-17(18)25-2)12-15(9-11-20(23)24)21-22-16-6-4-5-7-19(16)27-21/h4-8,10,12-13H,3,9,11H2,1-2H3,(H,23,24)/p-1/b15-12+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate has a molecular weight of 382.46 g/mol, XLogP of 3.77, 8 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-(3-ethoxy-4-methoxyphenyl)pent-4-enoate is sourced from PubChem (CID 7991436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).