1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate

C17H11Cl3N2S2 — CID 3816702

IUPAC1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
SMILESCc1ccc(C(=NC(Cl)=C(Cl)Cl)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H11Cl3N2S2/c1-10-6-8-11(9-7-10)16(22-15(20)14(18)19)24-17-21-12-4-2-3-5-13(12)23-17/h2-9H,1H3
InChIKeyAHSJRXZPGDPVAP-UHFFFAOYSA-N
MW413.78 g/mol
LogP6.99
Rot. Bonds3

About 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate

1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate (PubChem CID 3816702) has the molecular formula C17H11Cl3N2S2 and a molecular weight of 413.78 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
PubChem CID3816702
Molecular FormulaC17H11Cl3N2S2
Molecular Weight413.78 g/mol
Exact Mass411.94
IUPAC Name1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate
SMILESCc1ccc(C(=NC(Cl)=C(Cl)Cl)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H11Cl3N2S2/c1-10-6-8-11(9-7-10)16(22-15(20)14(18)19)24-17-21-12-4-2-3-5-13(12)23-17/h2-9H,1H3
InChIKeyAHSJRXZPGDPVAP-UHFFFAOYSA-N
XLogP6.99
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
CID 28886287
2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
CID 6296621
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
CID 177393571
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
1,3-benzothiazol-2-yl cyanomethanedithioate
CID 14937961
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
2-[3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 2818181

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The IUPAC name of 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate (CID 3816702) is 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The canonical SMILES for 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate is Cc1ccc(C(=NC(Cl)=C(Cl)Cl)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
The InChIKey is AHSJRXZPGDPVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2S2/c1-10-6-8-11(9-7-10)16(22-15(20)14(18)19)24-17-21-12-4-2-3-5-13(12)23-17/h2-9H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate?
1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate has a molecular weight of 413.78 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl 4-methyl-N-(1,2,2-trichloroethenyl)benzenecarboximidothioate is sourced from PubChem (CID 3816702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).