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

C20H19NO2S — CID 6071778

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
SMILESCc1ccc(C)c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1
InChIInChI=1S/C20H19NO2S/c1-13-7-8-14(2)16(11-13)12-15(9-10-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b15-12+
InChIKeyDROVPXHZINLUKK-NTCAYCPXSA-N
MW337.44 g/mol
LogP5.32
Rot. Bonds5

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

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid (PubChem CID 6071778) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
PubChem CID6071778
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
SMILESCc1ccc(C)c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1
InChIInChI=1S/C20H19NO2S/c1-13-7-8-14(2)16(11-13)12-15(9-10-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b15-12+
InChIKeyDROVPXHZINLUKK-NTCAYCPXSA-N
XLogP5.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
(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-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
CID 92945399

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid (CID 6071778) is (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid is Cc1ccc(C)c(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
The InChIKey is DROVPXHZINLUKK-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13-7-8-14(2)16(11-13)12-15(9-10-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b15-12+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid has a molecular weight of 337.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid is sourced from PubChem (CID 6071778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).