(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C26H24N2OS — CID 54858919

IUPAC(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H24N2OS/c1-18(2)21-12-7-19(8-13-21)11-16-25(29)27-22-14-9-20(10-15-22)17-26-28-23-5-3-4-6-24(23)30-26/h3-16,18H,17H2,1-2H3,(H,27,29)/b16-11+
InChIKeyBGOCYSOCYAOQLR-LFIBNONCSA-N
MW412.56 g/mol
LogP6.66
Rot. Bonds6

About (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 54858919) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID54858919
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H24N2OS/c1-18(2)21-12-7-19(8-13-21)11-16-25(29)27-22-14-9-20(10-15-22)17-26-28-23-5-3-4-6-24(23)30-26/h3-16,18H,17H2,1-2H3,(H,27,29)/b16-11+
InChIKeyBGOCYSOCYAOQLR-LFIBNONCSA-N
XLogP6.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775804

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 54858919) is (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is BGOCYSOCYAOQLR-LFIBNONCSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-18(2)21-12-7-19(8-13-21)11-16-25(29)27-22-14-9-20(10-15-22)17-26-28-23-5-3-4-6-24(23)30-26/h3-16,18H,17H2,1-2H3,(H,27,29)/b16-11+.
What are the key properties of (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 412.56 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 54858919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).