(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one

C17H15NOS — CID 10039378

IUPAC(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H15NOS/c1-13(19)11-17-18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-17/h2-11H,12H2,1H3/b17-11-
InChIKeySUMHQPLTRSGGAN-BOPFTXTBSA-N
MW281.38 g/mol
LogP4.23
Rot. Bonds3

About (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one

(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one (PubChem CID 10039378) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
PubChem CID10039378
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C17H15NOS/c1-13(19)11-17-18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-17/h2-11H,12H2,1H3/b17-11-
InChIKeySUMHQPLTRSGGAN-BOPFTXTBSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(1Z)-1-[3-[(Z)-pent-2-en-3-yl]-1,3-benzothiazol-2-ylidene]propan-2-one
CID 15063154
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
1-(10-benzylphenothiazin-2-yl)ethyl acetate
CID 166514345
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
CID 10829004
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
4-[[2-[2-[[3-[(4-carboxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]methyl]benzoic acid
CID 101069654
3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 152889713
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one (CID 10039378) is (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one is CC(=O)/C=C1\Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The InChIKey is SUMHQPLTRSGGAN-BOPFTXTBSA-N. The full InChI is InChI=1S/C17H15NOS/c1-13(19)11-17-18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-17/h2-11H,12H2,1H3/b17-11-.
What are the key properties of (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one?
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one has a molecular weight of 281.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 10039378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).