(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide

C21H16ClN3O2S — CID 75535860

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2nc3ccccc3s2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-13-21(14-6-8-15(22)9-7-14)27-19(24-13)12-23-18(26)10-11-20-25-16-4-2-3-5-17(16)28-20/h2-11H,12H2,1H3,(H,23,26)/b11-10+
InChIKeyXPDCGZCMZUJALW-ZHACJKMWSA-N
MW409.90 g/mol
LogP5.24
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide (PubChem CID 75535860) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide
PubChem CID75535860
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2nc3ccccc3s2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-13-21(14-6-8-15(22)9-7-14)27-19(24-13)12-23-18(26)10-11-20-25-16-4-2-3-5-17(16)28-20/h2-11H,12H2,1H3,(H,23,26)/b11-10+
InChIKeyXPDCGZCMZUJALW-ZHACJKMWSA-N
XLogP5.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.24
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-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide (CID 75535860) is (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide is Cc1nc(CNC(=O)/C=C/c2nc3ccccc3s2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide?
The InChIKey is XPDCGZCMZUJALW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-21(14-6-8-15(22)9-7-14)27-19(24-13)12-23-18(26)10-11-20-25-16-4-2-3-5-17(16)28-20/h2-11H,12H2,1H3,(H,23,26)/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide has a molecular weight of 409.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 75535860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).