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

C17H9F2IN2OS — CID 3326877

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H9F2IN2OS/c1-2-7-22-15-12(19)8-10(18)9-14(15)24-17(22)21-16(23)11-5-3-4-6-13(11)20/h1,3-6,8-9H,7H2/b21-17-
InChIKeyDFTWOBWNCYTCAN-FXBPSFAMSA-N
MW454.24 g/mol
LogP3.96
Rot. Bonds2

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

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (PubChem CID 3326877) has the molecular formula C17H9F2IN2OS and a molecular weight of 454.24 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
PubChem CID3326877
Molecular FormulaC17H9F2IN2OS
Molecular Weight454.24 g/mol
Exact Mass453.94
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H9F2IN2OS/c1-2-7-22-15-12(19)8-10(18)9-14(15)24-17(22)21-16(23)11-5-3-4-6-13(11)20/h1,3-6,8-9H,7H2/b21-17-
InChIKeyDFTWOBWNCYTCAN-FXBPSFAMSA-N
XLogP3.96
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
CID 43945386
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
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)-3-phenylprop-2-enamide
CID 3546243
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)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953967
2-iodo-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4107518
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5083424

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (CID 3326877) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The InChIKey is DFTWOBWNCYTCAN-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H9F2IN2OS/c1-2-7-22-15-12(19)8-10(18)9-14(15)24-17(22)21-16(23)11-5-3-4-6-13(11)20/h1,3-6,8-9H,7H2/b21-17-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide has a molecular weight of 454.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is sourced from PubChem (CID 3326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).