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

C17H9BrF2N2OS — CID 5065601

IUPAC4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H9BrF2N2OS/c1-2-7-22-15-13(20)8-12(19)9-14(15)24-17(22)21-16(23)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2/b21-17-
InChIKeyDRWLEQQBLFVOPC-FXBPSFAMSA-N
MW407.24 g/mol
LogP4.12
Rot. Bonds2

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

4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5065601) has the molecular formula C17H9BrF2N2OS and a molecular weight of 407.24 g/mol. Its IUPAC name is 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5065601
Molecular FormulaC17H9BrF2N2OS
Molecular Weight407.24 g/mol
Exact Mass405.96
IUPAC Name4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C17H9BrF2N2OS/c1-2-7-22-15-13(20)8-12(19)9-14(15)24-17(22)21-16(23)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2/b21-17-
InChIKeyDRWLEQQBLFVOPC-FXBPSFAMSA-N
XLogP4.12
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5065601) is 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DRWLEQQBLFVOPC-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H9BrF2N2OS/c1-2-7-22-15-13(20)8-12(19)9-14(15)24-17(22)21-16(23)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2/b21-17-.
What are the key properties of 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 407.24 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5065601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).