N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide

C21H23ClN2OS3 — CID 30680274

IUPACN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCSCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClN2OS3/c1-15-5-8-17(9-6-15)27-12-3-4-20(25)23-21-24(11-13-26-2)18-10-7-16(22)14-19(18)28-21/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyBTLYITRXJIVFSC-LNVKXUELSA-N
MW451.08 g/mol
LogP6.03
Rot. Bonds8

About N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 30680274) has the molecular formula C21H23ClN2OS3 and a molecular weight of 451.08 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
PubChem CID30680274
Molecular FormulaC21H23ClN2OS3
Molecular Weight451.08 g/mol
Exact Mass450.07
IUPAC NameN-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCSCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClN2OS3/c1-15-5-8-17(9-6-15)27-12-3-4-20(25)23-21-24(11-13-26-2)18-10-7-16(22)14-19(18)28-21/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyBTLYITRXJIVFSC-LNVKXUELSA-N
XLogP6.03
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.08
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984700
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The IUPAC name of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (CID 30680274) is N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide is CSCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is BTLYITRXJIVFSC-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2OS3/c1-15-5-8-17(9-6-15)27-12-3-4-20(25)23-21-24(11-13-26-2)18-10-7-16(22)14-19(18)28-21/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-.
What are the key properties of N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 451.08 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 30680274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).