2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C18H15BrN2O2S — CID 3689396

IUPAC2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)ccc21
InChIInChI=1S/C18H15BrN2O2S/c1-3-10-21-15-9-8-12(23-2)11-16(15)24-18(21)20-17(22)13-6-4-5-7-14(13)19/h3-9,11H,1,10H2,2H3/b20-18-
InChIKeyLTBPYIPFOUSXBQ-ZZEZOPTASA-N
MW403.30 g/mol
LogP4.40
Rot. Bonds4

About 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3689396) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3689396
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)ccc21
InChIInChI=1S/C18H15BrN2O2S/c1-3-10-21-15-9-8-12(23-2)11-16(15)24-18(21)20-17(22)13-6-4-5-7-14(13)19/h3-9,11H,1,10H2,2H3/b20-18-
InChIKeyLTBPYIPFOUSXBQ-ZZEZOPTASA-N
XLogP4.40
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 4121901
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 3438719
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4619147
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3284692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3689396) is 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)ccc21.
What is the InChIKey of 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is LTBPYIPFOUSXBQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-3-10-21-15-9-8-12(23-2)11-16(15)24-18(21)20-17(22)13-6-4-5-7-14(13)19/h3-9,11H,1,10H2,2H3/b20-18-.
What are the key properties of 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 403.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3689396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).