(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone

C16H12BrNOS — CID 6193952

IUPAC(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)c2ccc(Br)cc2)Sc2ccccc21
InChIInChI=1S/C16H12BrNOS/c1-18-13-4-2-3-5-15(13)20-16(18)10-14(19)11-6-8-12(17)9-7-11/h2-10H,1H3/b16-10-
InChIKeyKHHKQDBPAYZYAF-YBEGLDIGSA-N
MW346.25 g/mol
LogP4.72
Rot. Bonds2

About (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone

(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone (PubChem CID 6193952) has the molecular formula C16H12BrNOS and a molecular weight of 346.25 g/mol. Its IUPAC name is (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
PubChem CID6193952
Molecular FormulaC16H12BrNOS
Molecular Weight346.25 g/mol
Exact Mass344.98
IUPAC Name(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)c2ccc(Br)cc2)Sc2ccccc21
InChIInChI=1S/C16H12BrNOS/c1-18-13-4-2-3-5-15(13)20-16(18)10-14(19)11-6-8-12(17)9-7-11/h2-10H,1H3/b16-10-
InChIKeyKHHKQDBPAYZYAF-YBEGLDIGSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.72
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

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
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199
3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one
CID 71367534

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone?
The IUPAC name of (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone (CID 6193952) is (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone is CN1/C(=C/C(=O)c2ccc(Br)cc2)Sc2ccccc21.
What is the InChIKey of (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone?
The InChIKey is KHHKQDBPAYZYAF-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H12BrNOS/c1-18-13-4-2-3-5-15(13)20-16(18)10-14(19)11-6-8-12(17)9-7-11/h2-10H,1H3/b16-10-.
What are the key properties of (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone?
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone has a molecular weight of 346.25 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone is sourced from PubChem (CID 6193952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).