2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C20H18ClFN2OS — CID 43943525

IUPAC2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C(C)C)ccc21
InChIInChI=1S/C20H18ClFN2OS/c1-4-9-24-17-8-5-13(12(2)3)10-18(17)26-20(24)23-19(25)15-7-6-14(22)11-16(15)21/h4-8,10-12H,1,9H2,2-3H3/b23-20-
InChIKeyWQQFVWDRBFVKAZ-ATJXCDBQSA-N
MW388.90 g/mol
LogP5.55
Rot. Bonds4

About 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43943525) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43943525
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C(C)C)ccc21
InChIInChI=1S/C20H18ClFN2OS/c1-4-9-24-17-8-5-13(12(2)3)10-18(17)26-20(24)23-19(25)15-7-6-14(22)11-16(15)21/h4-8,10-12H,1,9H2,2-3H3/b23-20-
InChIKeyWQQFVWDRBFVKAZ-ATJXCDBQSA-N
XLogP5.55
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.55
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

methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 40508521
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
CID 43943544
2-chloro-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 43938460
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40951814
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43943525) is 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C(C)C)ccc21.
What is the InChIKey of 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WQQFVWDRBFVKAZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-4-9-24-17-8-5-13(12(2)3)10-18(17)26-20(24)23-19(25)15-7-6-14(22)11-16(15)21/h4-8,10-12H,1,9H2,2-3H3/b23-20-.
What are the key properties of 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 388.90 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).