(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide

C16H15NOS — CID 177457671

IUPAC(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide
SMILESCc1ccc(/C=C2/N=S(C)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H15NOS/c1-12-7-9-13(10-8-12)11-15-14-5-3-4-6-16(14)19(2,18)17-15/h3-11H,1-2H3/b15-11+
InChIKeyAMDHHLXQQNRXNY-RVDMUPIBSA-N
MW269.37 g/mol
LogP3.96
Rot. Bonds1

About (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide

(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide (PubChem CID 177457671) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide
PubChem CID177457671
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide
SMILESCc1ccc(/C=C2/N=S(C)(=O)c3ccccc32)cc1
InChIInChI=1S/C16H15NOS/c1-12-7-9-13(10-8-12)11-15-14-5-3-4-6-16(14)19(2,18)17-15/h3-11H,1-2H3/b15-11+
InChIKeyAMDHHLXQQNRXNY-RVDMUPIBSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
1-[(E)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]-4-methylbenzene
CID 145232469
4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
CID 102134075
(5Z)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6012686
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea
CID 6280071
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605
(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 137309259
1,3-bis[(4-methylphenyl)methylidene]-2,2-diphenylindene
CID 59935177
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4,8-dimethyl-8-oxo-8λ6-thia-4,7-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaen-3-one
CID 134966909

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide?
The IUPAC name of (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide (CID 177457671) is (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide.
What is the SMILES notation for (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide?
The canonical SMILES for (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide is Cc1ccc(/C=C2/N=S(C)(=O)c3ccccc32)cc1.
What is the InChIKey of (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide?
The InChIKey is AMDHHLXQQNRXNY-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12-7-9-13(10-8-12)11-15-14-5-3-4-6-16(14)19(2,18)17-15/h3-11H,1-2H3/b15-11+.
What are the key properties of (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide?
(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide has a molecular weight of 269.37 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 177457671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).