2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate

C21H18NO4S2- — CID 9035959

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
SMILESC=CCOc1ccc(/C=C(\SCC(=O)[O-])c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H19NO4S2/c1-3-10-26-16-9-8-14(11-17(16)25-2)12-19(27-13-20(23)24)21-22-15-6-4-5-7-18(15)28-21/h3-9,11-12H,1,10,13H2,2H3,(H,23,24)/p-1/b19-12-
InChIKeyHZWFKQGQEOEWSG-UNOMPAQXSA-M
MW412.51 g/mol
LogP3.85
Rot. Bonds9

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate (PubChem CID 9035959) has the molecular formula C21H18NO4S2- and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
PubChem CID9035959
Molecular FormulaC21H18NO4S2-
Molecular Weight412.51 g/mol
Exact Mass412.07
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
SMILESC=CCOc1ccc(/C=C(\SCC(=O)[O-])c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H19NO4S2/c1-3-10-26-16-9-8-14(11-17(16)25-2)12-19(27-13-20(23)24)21-22-15-6-4-5-7-18(15)28-21/h3-9,11-12H,1,10,13H2,2H3,(H,23,24)/p-1/b19-12-
InChIKeyHZWFKQGQEOEWSG-UNOMPAQXSA-M
XLogP3.85
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
CID 9035893
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(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-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
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
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
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate (CID 9035959) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate is C=CCOc1ccc(/C=C(\SCC(=O)[O-])c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate?
The InChIKey is HZWFKQGQEOEWSG-UNOMPAQXSA-M. The full InChI is InChI=1S/C21H19NO4S2/c1-3-10-26-16-9-8-14(11-17(16)25-2)12-19(27-13-20(23)24)21-22-15-6-4-5-7-18(15)28-21/h3-9,11-12H,1,10,13H2,2H3,(H,23,24)/p-1/b19-12-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate has a molecular weight of 412.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate is sourced from PubChem (CID 9035959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).