1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

C15H17NO3S2 — CID 6995921

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)C[C@H]2CCS(=O)(=O)C2)Sc2ccccc21
InChIInChI=1S/C15H17NO3S2/c1-16-13-4-2-3-5-14(13)20-15(16)9-12(17)8-11-6-7-21(18,19)10-11/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1
InChIKeyWEDPLPVXKOIWTO-LLVKDONJSA-N
MW323.44 g/mol
LogP2.46
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (PubChem CID 6995921) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
PubChem CID6995921
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)C[C@H]2CCS(=O)(=O)C2)Sc2ccccc21
InChIInChI=1S/C15H17NO3S2/c1-16-13-4-2-3-5-14(13)20-15(16)9-12(17)8-11-6-7-21(18,19)10-11/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1
InChIKeyWEDPLPVXKOIWTO-LLVKDONJSA-N
XLogP2.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.46
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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Related Compounds

1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
3-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]thiolane 1,1-dioxide
CID 3579107
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 105111563
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339864
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339865
4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 60669141
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64795292

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one (CID 6995921) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is CN1C(=CC(=O)C[C@H]2CCS(=O)(=O)C2)Sc2ccccc21.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
The InChIKey is WEDPLPVXKOIWTO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-16-13-4-2-3-5-14(13)20-15(16)9-12(17)8-11-6-7-21(18,19)10-11/h2-5,9,11H,6-8,10H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one has a molecular weight of 323.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one is sourced from PubChem (CID 6995921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).