[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C18H14ClNO2S — CID 7907681

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C18H14ClNO2S/c1-12(13-6-2-3-7-14(13)19)22-18(21)11-10-17-20-15-8-4-5-9-16(15)23-17/h2-12H,1H3/b11-10+/t12-/m1/s1
InChIKeyXDAVXVFWDHWEPQ-HCRIHEDKSA-N
MW343.84 g/mol
LogP5.27
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7907681) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7907681
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1Cl
InChIInChI=1S/C18H14ClNO2S/c1-12(13-6-2-3-7-14(13)19)22-18(21)11-10-17-20-15-8-4-5-9-16(15)23-17/h2-12H,1H3/b11-10+/t12-/m1/s1
InChIKeyXDAVXVFWDHWEPQ-HCRIHEDKSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.84
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7629273
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527402
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907688
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8952520
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907426
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848194

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7907681) is [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XDAVXVFWDHWEPQ-HCRIHEDKSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c1-12(13-6-2-3-7-14(13)19)22-18(21)11-10-17-20-15-8-4-5-9-16(15)23-17/h2-12H,1H3/b11-10+/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 343.84 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).