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

C19H14F2N2OS — CID 4099448

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H14F2N2OS/c1-4-7-23-17-15(21)9-14(20)10-16(17)25-19(23)22-18(24)13-6-5-11(2)12(3)8-13/h1,5-6,8-10H,7H2,2-3H3/b22-19-
InChIKeyQWHYQTIMQGGJSO-QOCHGBHMSA-N
MW356.40 g/mol
LogP3.97
Rot. Bonds2

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

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide (PubChem CID 4099448) has the molecular formula C19H14F2N2OS and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
PubChem CID4099448
Molecular FormulaC19H14F2N2OS
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H14F2N2OS/c1-4-7-23-17-15(21)9-14(20)10-16(17)25-19(23)22-18(24)13-6-5-11(2)12(3)8-13/h1,5-6,8-10H,7H2,2-3H3/b22-19-
InChIKeyQWHYQTIMQGGJSO-QOCHGBHMSA-N
XLogP3.97
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.97
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)-4-(dimethylamino)benzamide
CID 4147800
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885597
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953967
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 5096233
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 41001326
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide (CID 4099448) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide?
The InChIKey is QWHYQTIMQGGJSO-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14F2N2OS/c1-4-7-23-17-15(21)9-14(20)10-16(17)25-19(23)22-18(24)13-6-5-11(2)12(3)8-13/h1,5-6,8-10H,7H2,2-3H3/b22-19-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide has a molecular weight of 356.40 g/mol, XLogP of 3.97, 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)-3,4-dimethylbenzamide is sourced from PubChem (CID 4099448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).