4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

C19H18Cl2N2OS2 — CID 121055335

IUPAC4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H18Cl2N2OS2/c1-23-17-14(20)9-10-15(21)18(17)26-19(23)22-16(24)8-5-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b22-19-
InChIKeyPIPHTFQKRNVKQS-QOCHGBHMSA-N
MW425.41 g/mol
LogP5.69
Rot. Bonds6

About 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 121055335) has the molecular formula C19H18Cl2N2OS2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID121055335
Molecular FormulaC19H18Cl2N2OS2
Molecular Weight425.41 g/mol
Exact Mass424.02
IUPAC Name4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H18Cl2N2OS2/c1-23-17-14(20)9-10-15(21)18(17)26-19(23)22-16(24)8-5-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b22-19-
InChIKeyPIPHTFQKRNVKQS-QOCHGBHMSA-N
XLogP5.69
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (CID 121055335) is 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is Cn1/c(=N/C(=O)CCCSCc2ccccc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is PIPHTFQKRNVKQS-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS2/c1-23-17-14(20)9-10-15(21)18(17)26-19(23)22-16(24)8-5-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3/b22-19-.
What are the key properties of 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 425.41 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 121055335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).