N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide

C28H33ClN4S2 — CID 20569612

IUPACN-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESCc1cccc2c1N(C(=S)Nc1cccc(Cl)c1)C(CCCCCCCCCc1cnccn1)S2
InChIInChI=1S/C28H33ClN4S2/c1-21-11-9-15-25-27(21)33(28(34)32-23-14-10-12-22(29)19-23)26(35-25)16-8-6-4-2-3-5-7-13-24-20-30-17-18-31-24/h9-12,14-15,17-20,26H,2-8,13,16H2,1H3,(H,32,34)
InChIKeyWOROMCJPHFGDNN-UHFFFAOYSA-N
MW525.19 g/mol
LogP8.44
Rot. Bonds11

About N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide

N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide (PubChem CID 20569612) has the molecular formula C28H33ClN4S2 and a molecular weight of 525.19 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide
PubChem CID20569612
Molecular FormulaC28H33ClN4S2
Molecular Weight525.19 g/mol
Exact Mass524.18
IUPAC NameN-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESCc1cccc2c1N(C(=S)Nc1cccc(Cl)c1)C(CCCCCCCCCc1cnccn1)S2
InChIInChI=1S/C28H33ClN4S2/c1-21-11-9-15-25-27(21)33(28(34)32-23-14-10-12-22(29)19-23)26(35-25)16-8-6-4-2-3-5-7-13-24-20-30-17-18-31-24/h9-12,14-15,17-20,26H,2-8,13,16H2,1H3,(H,32,34)
InChIKeyWOROMCJPHFGDNN-UHFFFAOYSA-N
XLogP8.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.19
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide (CID 20569612) is N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide is Cc1cccc2c1N(C(=S)Nc1cccc(Cl)c1)C(CCCCCCCCCc1cnccn1)S2.
What is the InChIKey of N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide?
The InChIKey is WOROMCJPHFGDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4S2/c1-21-11-9-15-25-27(21)33(28(34)32-23-14-10-12-22(29)19-23)26(35-25)16-8-6-4-2-3-5-7-13-24-20-30-17-18-31-24/h9-12,14-15,17-20,26H,2-8,13,16H2,1H3,(H,32,34).
What are the key properties of N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide?
N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide has a molecular weight of 525.19 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide is sourced from PubChem (CID 20569612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).