2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C17H10Cl2F2N2OS — CID 3611708

IUPAC2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H10Cl2F2N2OS/c1-2-5-23-15-13(21)7-10(20)8-14(15)25-17(23)22-16(24)11-4-3-9(18)6-12(11)19/h2-4,6-8H,1,5H2/b22-17-
InChIKeyWBSHBSUTXHGWNT-XLNRJJMWSA-N
MW399.25 g/mol
LogP5.21
Rot. Bonds3

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

2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3611708) has the molecular formula C17H10Cl2F2N2OS and a molecular weight of 399.25 g/mol. Its IUPAC name is 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3611708
Molecular FormulaC17H10Cl2F2N2OS
Molecular Weight399.25 g/mol
Exact Mass397.99
IUPAC Name2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H10Cl2F2N2OS/c1-2-5-23-15-13(21)7-10(20)8-14(15)25-17(23)22-16(24)11-4-3-9(18)6-12(11)19/h2-4,6-8H,1,5H2/b22-17-
InChIKeyWBSHBSUTXHGWNT-XLNRJJMWSA-N
XLogP5.21
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943974
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)-1,3-benzothiazole-2-carboxamide
CID 4125840
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704
2,5-dichloro-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3330674
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4198305
2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 3536157
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612435
2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943525
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523511

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3611708) is 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(F)cc(F)c21.
What is the InChIKey of 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WBSHBSUTXHGWNT-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H10Cl2F2N2OS/c1-2-5-23-15-13(21)7-10(20)8-14(15)25-17(23)22-16(24)11-4-3-9(18)6-12(11)19/h2-4,6-8H,1,5H2/b22-17-.
What are the key properties of 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 399.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).