(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide

C24H17N3OS2 — CID 55333731

IUPAC(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1N(C(=O)/C=C/c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C24H17N3OS2/c1-16-8-2-5-11-19(16)27(24-26-18-10-4-7-13-21(18)30-24)23(28)15-14-22-25-17-9-3-6-12-20(17)29-22/h2-15H,1H3/b15-14+
InChIKeyHBYMASATSFLCCY-CCEZHUSRSA-N
MW427.55 g/mol
LogP6.59
Rot. Bonds4

About (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide

(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 55333731) has the molecular formula C24H17N3OS2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID55333731
Molecular FormulaC24H17N3OS2
Molecular Weight427.55 g/mol
Exact Mass427.08
IUPAC Name(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1N(C(=O)/C=C/c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C24H17N3OS2/c1-16-8-2-5-11-19(16)27(24-26-18-10-4-7-13-21(18)30-24)23(28)15-14-22-25-17-9-3-6-12-20(17)29-22/h2-15H,1H3/b15-14+
InChIKeyHBYMASATSFLCCY-CCEZHUSRSA-N
XLogP6.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.59
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

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)furan-2-carboxamide
CID 52533642
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-phenoxypropanamide
CID 55333571
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 55982198
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 55333760
(E)-N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 7947698
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598762
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298

Frequently Asked Questions

What is the IUPAC name of (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide (CID 55333731) is (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1N(C(=O)/C=C/c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is HBYMASATSFLCCY-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H17N3OS2/c1-16-8-2-5-11-19(16)27(24-26-18-10-4-7-13-21(18)30-24)23(28)15-14-22-25-17-9-3-6-12-20(17)29-22/h2-15H,1H3/b15-14+.
What are the key properties of (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide?
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 427.55 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 55333731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).