1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one

C22H17NOS — CID 101462238

IUPAC1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one
SMILESCc1ccc2c(c1)c(=O)sn2C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NOS/c1-16-12-13-21-19(14-16)22(24)25-23(21)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyCUIZRQPRANWQGZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.42
Rot. Bonds3

About 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one

1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one (PubChem CID 101462238) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one.

Molecular Properties

Compound Name1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one
PubChem CID101462238
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one
SMILESCc1ccc2c(c1)c(=O)sn2C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NOS/c1-16-12-13-21-19(14-16)22(24)25-23(21)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyCUIZRQPRANWQGZ-UHFFFAOYSA-N
XLogP5.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}

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Related Compounds

5-(2,2-diphenylethenyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455232
5-methyl-2-phenyl-1,2-benzothiazol-3-one
CID 22416232
3,9-dimethyl-6-[(E)-2-phenyl-2-pyridin-4-ylethenyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 59368460
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
1-methyl-3-(1-phenylprop-1-enyl)benzene
CID 54065155
2,9-dimethyl-5-(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576404
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
CID 102501340
1,4-dimethyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]benzene
CID 142303398
(E)-3-(2,4-dimethylphenyl)-N-methoxy-N-methyl-3-phenylprop-2-enamide
CID 102455736
6-methyl-9-phenylcarbazole-3-thiol
CID 143213291
3-methyl-9-oxidocarbazole
CID 166517305

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one?
The IUPAC name of 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one (CID 101462238) is 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one.
What is the SMILES notation for 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one?
The canonical SMILES for 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one is Cc1ccc2c(c1)c(=O)sn2C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one?
The InChIKey is CUIZRQPRANWQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-16-12-13-21-19(14-16)22(24)25-23(21)15-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one?
1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one has a molecular weight of 343.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethenyl)-5-methyl-2,1-benzothiazol-3-one is sourced from PubChem (CID 101462238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).