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

C19H17NO2S — CID 8866832

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
SMILESCc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-6-8-14(9-7-13)12-15(10-11-18(21)22)19-20-16-4-2-3-5-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+
InChIKeyLTYDJQMNXDNFEQ-NTCAYCPXSA-N
MW323.42 g/mol
LogP5.01
Rot. Bonds5

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

(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid (PubChem CID 8866832) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
PubChem CID8866832
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid
SMILESCc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-6-8-14(9-7-13)12-15(10-11-18(21)22)19-20-16-4-2-3-5-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+
InChIKeyLTYDJQMNXDNFEQ-NTCAYCPXSA-N
XLogP5.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
2-(4-Methylphenyl)-1,3-benzothiazole
CID 919385
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
5-Benzothiazoleacetic acid, 2-phenyl-, ethyl ester
CID 39508
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
[N-acetyl-4-(1,3-benzothiazol-2-yl)anilino] acetate
CID 395430
Methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 661084
(E)-3-[4-[(E)-1-(2-methyl-1,3-benzothiazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66800405
1-(1,3-Benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 2545746
2-(2-Benzothiazolyl)cyclohexanecarboxylic acid
CID 4962064

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid (CID 8866832) is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid is Cc1ccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid?
The InChIKey is LTYDJQMNXDNFEQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-6-8-14(9-7-13)12-15(10-11-18(21)22)19-20-16-4-2-3-5-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoic acid has a molecular weight of 323.42 g/mol, XLogP of 5.01, 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-(4-methylphenyl)pent-4-enoic acid is sourced from PubChem (CID 8866832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).