N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide

C18H15ClN2OS2 — CID 40951814

IUPACN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN2OS2/c1-3-10-21-14-9-8-12(19)11-16(14)24-18(21)20-17(22)13-6-4-5-7-15(13)23-2/h3-9,11H,1,10H2,2H3/b20-18-
InChIKeyHUAITOMWLNVOFA-ZZEZOPTASA-N
MW374.92 g/mol
LogP5.01
Rot. Bonds4

About N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide (PubChem CID 40951814) has the molecular formula C18H15ClN2OS2 and a molecular weight of 374.92 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
PubChem CID40951814
Molecular FormulaC18H15ClN2OS2
Molecular Weight374.92 g/mol
Exact Mass374.03
IUPAC NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN2OS2/c1-3-10-21-14-9-8-12(19)11-16(14)24-18(21)20-17(22)13-6-4-5-7-15(13)23-2/h3-9,11H,1,10H2,2H3/b20-18-
InChIKeyHUAITOMWLNVOFA-ZZEZOPTASA-N
XLogP5.01
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.92
LogP ≤ 55.01
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-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943525
2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5130295
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 4304014
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide?
The IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide (CID 40951814) is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide is C=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide?
The InChIKey is HUAITOMWLNVOFA-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15ClN2OS2/c1-3-10-21-14-9-8-12(19)11-16(14)24-18(21)20-17(22)13-6-4-5-7-15(13)23-2/h3-9,11H,1,10H2,2H3/b20-18-.
What are the key properties of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide?
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide has a molecular weight of 374.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide is sourced from PubChem (CID 40951814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).