(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C20H23N3O2S2 — CID 7511001

IUPAC(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12
InChIInChI=1S/C20H23N3O2S2/c1-14-7-9-16(25-4)18-19(14)27-20(21-18)23(12-11-22(2)3)17(24)10-8-15-6-5-13-26-15/h5-10,13H,11-12H2,1-4H3/b10-8+
InChIKeyBLMOTFARAMYHLV-CSKARUKUSA-N
MW401.56 g/mol
LogP4.28
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7511001) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID7511001
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12
InChIInChI=1S/C20H23N3O2S2/c1-14-7-9-16(25-4)18-19(14)27-20(21-18)23(12-11-22(2)3)17(24)10-8-15-6-5-13-26-15/h5-10,13H,11-12H2,1-4H3/b10-8+
InChIKeyBLMOTFARAMYHLV-CSKARUKUSA-N
XLogP4.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 7511001) is (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is COc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BLMOTFARAMYHLV-CSKARUKUSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-7-9-16(25-4)18-19(14)27-20(21-18)23(12-11-22(2)3)17(24)10-8-15-6-5-13-26-15/h5-10,13H,11-12H2,1-4H3/b10-8+.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 401.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7511001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).