2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid

C19H17NO2S2 — CID 9035951

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
SMILESCc1ccc(C)c(/C=C(\SCC(=O)O)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H17NO2S2/c1-12-7-8-13(2)14(9-12)10-17(23-11-18(21)22)19-20-15-5-3-4-6-16(15)24-19/h3-10H,11H2,1-2H3,(H,21,22)/b17-10-
InChIKeyNTFOVGOEDWGFKM-YVLHZVERSA-N
MW355.48 g/mol
LogP5.23
Rot. Bonds5

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid (PubChem CID 9035951) has the molecular formula C19H17NO2S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
PubChem CID9035951
Molecular FormulaC19H17NO2S2
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
SMILESCc1ccc(C)c(/C=C(\SCC(=O)O)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H17NO2S2/c1-12-7-8-13(2)14(9-12)10-17(23-11-18(21)22)19-20-15-5-3-4-6-16(15)24-19/h3-10H,11H2,1-2H3,(H,21,22)/b17-10-
InChIKeyNTFOVGOEDWGFKM-YVLHZVERSA-N
XLogP5.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
CID 9035898
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
CID 55665664
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
CID 18272711
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
CID 4273542
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid (CID 9035951) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid is Cc1ccc(C)c(/C=C(\SCC(=O)O)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid?
The InChIKey is NTFOVGOEDWGFKM-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17NO2S2/c1-12-7-8-13(2)14(9-12)10-17(23-11-18(21)22)19-20-15-5-3-4-6-16(15)24-19/h3-10H,11H2,1-2H3,(H,21,22)/b17-10-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid has a molecular weight of 355.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 9035951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).