(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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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).