4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

C23H28N2OS3 — CID 121055381

IUPAC4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H28N2OS3/c1-17-14-20-21(15-18(17)2)29-23(25(20)11-13-27-3)24-22(26)10-7-12-28-16-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3/b24-23-
InChIKeyNUXQAQRCXCMURW-VHXPQNKSSA-N
MW444.69 g/mol
LogP5.82
Rot. Bonds9

About 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 121055381) has the molecular formula C23H28N2OS3 and a molecular weight of 444.69 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID121055381
Molecular FormulaC23H28N2OS3
Molecular Weight444.69 g/mol
Exact Mass444.14
IUPAC Name4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H28N2OS3/c1-17-14-20-21(15-18(17)2)29-23(25(20)11-13-27-3)24-22(26)10-7-12-28-16-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3/b24-23-
InChIKeyNUXQAQRCXCMURW-VHXPQNKSSA-N
XLogP5.82
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523559
4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055331
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055342
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 121055381) is 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is CSCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is NUXQAQRCXCMURW-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2OS3/c1-17-14-20-21(15-18(17)2)29-23(25(20)11-13-27-3)24-22(26)10-7-12-28-16-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3/b24-23-.
What are the key properties of 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 444.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 121055381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).