5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole

C21H20N2S2 — CID 159724162

IUPAC5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole
SMILESCCc1ccc2sc(C=C(C)C=C3Nc4cc(C)ccc4S3)nc2c1
InChIInChI=1S/C21H20N2S2/c1-4-15-6-8-19-17(12-15)23-21(25-19)11-14(3)10-20-22-16-9-13(2)5-7-18(16)24-20/h5-12,22H,4H2,1-3H3
InChIKeyDWFHMJHQPBYNBV-UHFFFAOYSA-N
MW364.54 g/mol
LogP6.63
Rot. Bonds3

About 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole

5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole (PubChem CID 159724162) has the molecular formula C21H20N2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole
PubChem CID159724162
Molecular FormulaC21H20N2S2
Molecular Weight364.54 g/mol
Exact Mass364.11
IUPAC Name5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole
SMILESCCc1ccc2sc(C=C(C)C=C3Nc4cc(C)ccc4S3)nc2c1
InChIInChI=1S/C21H20N2S2/c1-4-15-6-8-19-17(12-15)23-21(25-19)11-14(3)10-20-22-16-9-13(2)5-7-18(16)24-20/h5-12,22H,4H2,1-3H3
InChIKeyDWFHMJHQPBYNBV-UHFFFAOYSA-N
XLogP6.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole?
The IUPAC name of 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole (CID 159724162) is 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole.
What is the SMILES notation for 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole?
The canonical SMILES for 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole is CCc1ccc2sc(C=C(C)C=C3Nc4cc(C)ccc4S3)nc2c1.
What is the InChIKey of 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole?
The InChIKey is DWFHMJHQPBYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S2/c1-4-15-6-8-19-17(12-15)23-21(25-19)11-14(3)10-20-22-16-9-13(2)5-7-18(16)24-20/h5-12,22H,4H2,1-3H3.
What are the key properties of 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole?
5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole has a molecular weight of 364.54 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-methyl-3-(5-methyl-3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazole is sourced from PubChem (CID 159724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).