(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid

C28H24N2O3S — CID 71747002

IUPAC(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CC2)cn1
InChIInChI=1S/C28H24N2O3S/c1-17-13-25(33-2)29-15-22(17)28(20-8-9-20)27(21-10-11-24-23(14-21)30-16-34-24)19-6-3-18(4-7-19)5-12-26(31)32/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)/b12-5+,28-27+
InChIKeyXSGOBHWFLUMFBY-ZWBOMEKBSA-N
MW468.58 g/mol
LogP6.48
Rot. Bonds7

About (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747002) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71747002
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Name(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CC2)cn1
InChIInChI=1S/C28H24N2O3S/c1-17-13-25(33-2)29-15-22(17)28(20-8-9-20)27(21-10-11-24-23(14-21)30-16-34-24)19-6-3-18(4-7-19)5-12-26(31)32/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)/b12-5+,28-27+
InChIKeyXSGOBHWFLUMFBY-ZWBOMEKBSA-N
XLogP6.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid (CID 71747002) is (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid is COc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CC2)cn1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is XSGOBHWFLUMFBY-ZWBOMEKBSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-17-13-25(33-2)29-15-22(17)28(20-8-9-20)27(21-10-11-24-23(14-21)30-16-34-24)19-6-3-18(4-7-19)5-12-26(31)32/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)/b12-5+,28-27+.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 468.58 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1,3-benzothiazol-5-yl)-2-cyclopropyl-2-(6-methoxy-4-methyl-3-pyridinyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).