1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

C19H16N2OS2 — CID 5197132

IUPAC1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)C=C2Sc3ccccc3N2C)Sc2ccccc21
InChIInChI=1S/C19H16N2OS2/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3
InChIKeyVCOHOPZHRNPTSW-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.72
Rot. Bonds2

About 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (PubChem CID 5197132) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
PubChem CID5197132
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)C=C2Sc3ccccc3N2C)Sc2ccccc21
InChIInChI=1S/C19H16N2OS2/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3
InChIKeyVCOHOPZHRNPTSW-UHFFFAOYSA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.72
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 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (CID 5197132) is 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is CN1C(=CC(=O)C=C2Sc3ccccc3N2C)Sc2ccccc21.
What is the InChIKey of 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The InChIKey is VCOHOPZHRNPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3.
What are the key properties of 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one has a molecular weight of 352.48 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 5197132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).