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

C19H17NO3S2 — CID 9035898

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
SMILESCCOc1ccccc1/C=C(\SCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H17NO3S2/c1-2-23-15-9-5-3-7-13(15)11-17(24-12-18(21)22)19-20-14-8-4-6-10-16(14)25-19/h3-11H,2,12H2,1H3,(H,21,22)/b17-11-
InChIKeyBZCXNHLSKUYHCV-BOPFTXTBSA-N
MW371.48 g/mol
LogP5.01
Rot. Bonds7

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

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid (PubChem CID 9035898) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
PubChem CID9035898
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
SMILESCCOc1ccccc1/C=C(\SCC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H17NO3S2/c1-2-23-15-9-5-3-7-13(15)11-17(24-12-18(21)22)19-20-14-8-4-6-10-16(14)25-19/h3-11H,2,12H2,1H3,(H,21,22)/b17-11-
InChIKeyBZCXNHLSKUYHCV-BOPFTXTBSA-N
XLogP5.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
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-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
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
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid (CID 9035898) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid is CCOc1ccccc1/C=C(\SCC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid?
The InChIKey is BZCXNHLSKUYHCV-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-2-23-15-9-5-3-7-13(15)11-17(24-12-18(21)22)19-20-14-8-4-6-10-16(14)25-19/h3-11H,2,12H2,1H3,(H,21,22)/b17-11-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid has a molecular weight of 371.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 9035898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).