2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid

C19H15NO4S2 — CID 8933180

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
SMILESCOC(=O)c1ccc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO4S2/c1-24-19(23)13-8-6-12(7-9-13)10-16(25-11-17(21)22)18-20-14-4-2-3-5-15(14)26-18/h2-10H,11H2,1H3,(H,21,22)/b16-10-
InChIKeyCKTZBXMVSMWLJB-YBEGLDIGSA-N
MW385.47 g/mol
LogP4.40
Rot. Bonds6

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid (PubChem CID 8933180) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
PubChem CID8933180
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
SMILESCOC(=O)c1ccc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO4S2/c1-24-19(23)13-8-6-12(7-9-13)10-16(25-11-17(21)22)18-20-14-4-2-3-5-15(14)26-18/h2-10H,11H2,1H3,(H,21,22)/b16-10-
InChIKeyCKTZBXMVSMWLJB-YBEGLDIGSA-N
XLogP4.40
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
CID 6081607
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-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
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-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid (CID 8933180) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid is COC(=O)c1ccc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid?
The InChIKey is CKTZBXMVSMWLJB-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-24-19(23)13-8-6-12(7-9-13)10-16(25-11-17(21)22)18-20-14-4-2-3-5-15(14)26-18/h2-10H,11H2,1H3,(H,21,22)/b16-10-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid has a molecular weight of 385.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 8933180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).