2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C19H16F2N2OS2 — CID 42523511

IUPAC2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2OS2/c1-2-8-23-18-15(21)9-14(20)10-16(18)26-19(23)22-17(24)12-25-11-13-6-4-3-5-7-13/h2-7,9-10H,1,8,11-12H2/b22-19-
InChIKeyRNDLXIBBVZWMPE-QOCHGBHMSA-N
MW390.48 g/mol
LogP4.53
Rot. Bonds6

About 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 42523511) has the molecular formula C19H16F2N2OS2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID42523511
Molecular FormulaC19H16F2N2OS2
Molecular Weight390.48 g/mol
Exact Mass390.07
IUPAC Name2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2OS2/c1-2-8-23-18-15(21)9-14(20)10-16(18)26-19(23)22-17(24)12-25-11-13-6-4-3-5-7-13/h2-7,9-10H,1,8,11-12H2/b22-19-
InChIKeyRNDLXIBBVZWMPE-QOCHGBHMSA-N
XLogP4.53
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 4125840
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4152860
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4174021
2-benzylsulfanyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523518
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324221
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4198305
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
(E)-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43943581
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612435

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 42523511) is 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is RNDLXIBBVZWMPE-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16F2N2OS2/c1-2-8-23-18-15(21)9-14(20)10-16(18)26-19(23)22-17(24)12-25-11-13-6-4-3-5-7-13/h2-7,9-10H,1,8,11-12H2/b22-19-.
What are the key properties of 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 390.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 42523511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).