4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid

C19H14N2O2S — CID 3974081

IUPAC4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
SMILESN#Cc1ccc(C=C(CCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H14N2O2S/c20-12-14-7-5-13(6-8-14)11-15(9-10-18(22)23)19-21-16-3-1-2-4-17(16)24-19/h1-8,11H,9-10H2,(H,22,23)
InChIKeyLKNBEDPLAHSNHY-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.57
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid

4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid (PubChem CID 3974081) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
PubChem CID3974081
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
SMILESN#Cc1ccc(C=C(CCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H14N2O2S/c20-12-14-7-5-13(6-8-14)11-15(9-10-18(22)23)19-21-16-3-1-2-4-17(16)24-19/h1-8,11H,9-10H2,(H,22,23)
InChIKeyLKNBEDPLAHSNHY-UHFFFAOYSA-N
XLogP4.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(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-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
CID 6081607
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(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-naphthalen-2-ylpent-4-enoate
CID 7970844

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid (CID 3974081) is 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid is N#Cc1ccc(C=C(CCC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid?
The InChIKey is LKNBEDPLAHSNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c20-12-14-7-5-13(6-8-14)11-15(9-10-18(22)23)19-21-16-3-1-2-4-17(16)24-19/h1-8,11H,9-10H2,(H,22,23).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid?
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid has a molecular weight of 334.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid is sourced from PubChem (CID 3974081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).