(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

C25H21NO3S — CID 7948071

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCOc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C25H21NO3S/c1-3-29-21-14-13-17(16-22(21)28-2)15-19(24(27)18-9-5-4-6-10-18)25-26-20-11-7-8-12-23(20)30-25/h4-16H,3H2,1-2H3/b19-15-
InChIKeyOPLOEJNSGOZQFF-CYVLTUHYSA-N
MW415.51 g/mol
LogP6.13
Rot. Bonds7

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 7948071) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID7948071
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCOc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C25H21NO3S/c1-3-29-21-14-13-17(16-22(21)28-2)15-19(24(27)18-9-5-4-6-10-18)25-26-20-11-7-8-12-23(20)30-25/h4-16H,3H2,1-2H3/b19-15-
InChIKeyOPLOEJNSGOZQFF-CYVLTUHYSA-N
XLogP6.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one (CID 7948071) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one is CCOc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is OPLOEJNSGOZQFF-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-3-29-21-14-13-17(16-22(21)28-2)15-19(24(27)18-9-5-4-6-10-18)25-26-20-11-7-8-12-23(20)30-25/h4-16H,3H2,1-2H3/b19-15-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 415.51 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 7948071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).