(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid

C21H18N2O4S — CID 92948902

IUPAC(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
SMILESCOc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCC#N
InChIInChI=1S/C21H18N2O4S/c1-26-18-13-14(6-8-17(18)27-11-10-22)12-15(7-9-20(24)25)21-23-16-4-2-3-5-19(16)28-21/h2-6,8,12-13H,7,9,11H2,1H3,(H,24,25)/b15-12-
InChIKeyDCCCLIJXBDEYEB-QINSGFPZSA-N
MW394.45 g/mol
LogP4.61
Rot. Bonds8

About (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid

(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid (PubChem CID 92948902) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
PubChem CID92948902
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
SMILESCOc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCC#N
InChIInChI=1S/C21H18N2O4S/c1-26-18-13-14(6-8-17(18)27-11-10-22)12-15(7-9-20(24)25)21-23-16-4-2-3-5-19(16)28-21/h2-6,8,12-13H,7,9,11H2,1H3,(H,24,25)/b15-12-
InChIKeyDCCCLIJXBDEYEB-QINSGFPZSA-N
XLogP4.61
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
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-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
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
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid (CID 92948902) is (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid is COc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCC#N.
What is the InChIKey of (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid?
The InChIKey is DCCCLIJXBDEYEB-QINSGFPZSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-26-18-13-14(6-8-17(18)27-11-10-22)12-15(7-9-20(24)25)21-23-16-4-2-3-5-19(16)28-21/h2-6,8,12-13H,7,9,11H2,1H3,(H,24,25)/b15-12-.
What are the key properties of (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid?
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid is sourced from PubChem (CID 92948902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).