4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

C19H19ClN2OS2 — CID 42523559

IUPAC4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2OS2/c1-22-16-10-9-15(20)12-17(16)25-19(22)21-18(23)8-5-11-24-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b21-19-
InChIKeyQEDPHDVVMASRNI-VZCXRCSSSA-N
MW390.96 g/mol
LogP5.03
Rot. Bonds6

About 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 42523559) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID42523559
Molecular FormulaC19H19ClN2OS2
Molecular Weight390.96 g/mol
Exact Mass390.06
IUPAC Name4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2OS2/c1-22-16-10-9-15(20)12-17(16)25-19(22)21-18(23)8-5-11-24-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b21-19-
InChIKeyQEDPHDVVMASRNI-VZCXRCSSSA-N
XLogP5.03
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
4-benzylsulfanyl-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523567
4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055335
4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055331
4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 121055381
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
2-benzylsulfanyl-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523536

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (CID 42523559) is 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is Cn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is QEDPHDVVMASRNI-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-22-16-10-9-15(20)12-17(16)25-19(22)21-18(23)8-5-11-24-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3/b21-19-.
What are the key properties of 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 390.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 42523559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).