[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate

C18H15NO3S2 — CID 156852710

IUPAC[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CSc1nc2cc(OC)ccc2s1
InChIInChI=1S/C18H15NO3S2/c1-3-17(20)22-15-7-5-4-6-12(15)11-23-18-19-14-10-13(21-2)8-9-16(14)24-18/h3-10H,1,11H2,2H3
InChIKeyQFXZAMMKMREBMS-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.69
Rot. Bonds6

About [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate

[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate (PubChem CID 156852710) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
PubChem CID156852710
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CSc1nc2cc(OC)ccc2s1
InChIInChI=1S/C18H15NO3S2/c1-3-17(20)22-15-7-5-4-6-12(15)11-23-18-19-14-10-13(21-2)8-9-16(14)24-18/h3-10H,1,11H2,2H3
InChIKeyQFXZAMMKMREBMS-UHFFFAOYSA-N
XLogP4.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
5-ethoxy-2-[(2-methylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 23848672
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetic acid
CID 19782677
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
methyl 6-[[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5020306
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
CID 44930922
2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide
CID 70411004
2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
CID 46083307
4-hydroxy-3-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5-oxofuran-2-carboxylic acid
CID 18758517

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate (CID 156852710) is [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1CSc1nc2cc(OC)ccc2s1.
What is the InChIKey of [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate?
The InChIKey is QFXZAMMKMREBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-3-17(20)22-15-7-5-4-6-12(15)11-23-18-19-14-10-13(21-2)8-9-16(14)24-18/h3-10H,1,11H2,2H3.
What are the key properties of [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate?
[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate has a molecular weight of 357.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 156852710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).