N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide

C14H8ClFN2OS2 — CID 107020053

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(F)c(S)c1
InChIInChI=1S/C14H8ClFN2OS2/c15-8-2-4-10-12(6-8)21-14(17-10)18-13(19)7-1-3-9(16)11(20)5-7/h1-6,20H,(H,17,18,19)
InChIKeyPCLWTFIDVGMVMA-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.63
Rot. Bonds2

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide (PubChem CID 107020053) has the molecular formula C14H8ClFN2OS2 and a molecular weight of 338.82 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
PubChem CID107020053
Molecular FormulaC14H8ClFN2OS2
Molecular Weight338.82 g/mol
Exact Mass337.98
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(F)c(S)c1
InChIInChI=1S/C14H8ClFN2OS2/c15-8-2-4-10-12(6-8)21-14(17-10)18-13(19)7-1-3-9(16)11(20)5-7/h1-6,20H,(H,17,18,19)
InChIKeyPCLWTFIDVGMVMA-UHFFFAOYSA-N
XLogP4.63
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 43436936
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
N-(6-chloro-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3606712
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
6-amino-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 62151620
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-sulfanylbenzamide
CID 107020050
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 108739147
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107024984
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8582473

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide (CID 107020053) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(F)c(S)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide?
The InChIKey is PCLWTFIDVGMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2OS2/c15-8-2-4-10-12(6-8)21-14(17-10)18-13(19)7-1-3-9(16)11(20)5-7/h1-6,20H,(H,17,18,19).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide has a molecular weight of 338.82 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide is sourced from PubChem (CID 107020053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).