2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide

C17H8ClF3N2OS — CID 43945386

IUPAC2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2c(F)cccc2Cl)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H8ClF3N2OS/c1-2-6-23-15-12(21)7-9(19)8-13(15)25-17(23)22-16(24)14-10(18)4-3-5-11(14)20/h1,3-5,7-8H,6H2/b22-17-
InChIKeyWBBSDOHKTUAKTN-XLNRJJMWSA-N
MW380.78 g/mol
LogP4.15
Rot. Bonds2

About 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide

2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide (PubChem CID 43945386) has the molecular formula C17H8ClF3N2OS and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
PubChem CID43945386
Molecular FormulaC17H8ClF3N2OS
Molecular Weight380.78 g/mol
Exact Mass380.00
IUPAC Name2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
SMILESC#CCn1/c(=N/C(=O)c2c(F)cccc2Cl)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H8ClF3N2OS/c1-2-6-23-15-12(21)7-9(19)8-13(15)25-17(23)22-16(24)14-10(18)4-3-5-11(14)20/h1,3-5,7-8H,6H2/b22-17-
InChIKeyWBBSDOHKTUAKTN-XLNRJJMWSA-N
XLogP4.15
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 4099448
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 4147800
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 5096233
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953967
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
CID 71536727

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide (CID 43945386) is 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide is C#CCn1/c(=N/C(=O)c2c(F)cccc2Cl)sc2cc(F)cc(F)c21.
What is the InChIKey of 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide?
The InChIKey is WBBSDOHKTUAKTN-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H8ClF3N2OS/c1-2-6-23-15-12(21)7-9(19)8-13(15)25-17(23)22-16(24)14-10(18)4-3-5-11(14)20/h1,3-5,7-8H,6H2/b22-17-.
What are the key properties of 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide?
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide has a molecular weight of 380.78 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide is sourced from PubChem (CID 43945386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).