N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

C20H17FN2O4S2 — CID 41324238

IUPACN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cccc(F)c21
InChIInChI=1S/C20H17FN2O4S2/c1-3-12-23-19-16(21)5-4-6-17(19)28-20(23)22-18(24)11-13-29(25,26)15-9-7-14(27-2)8-10-15/h1,4-10H,11-13H2,2H3/b22-20-
InChIKeyXGUGSDPBKPYESH-XDOYNYLZSA-N
MW432.50 g/mol
LogP2.78
Rot. Bonds6

About N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41324238) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41324238
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cccc(F)c21
InChIInChI=1S/C20H17FN2O4S2/c1-3-12-23-19-16(21)5-4-6-17(19)28-20(23)22-18(24)11-13-29(25,26)15-9-7-14(27-2)8-10-15/h1,4-10H,11-13H2,2H3/b22-20-
InChIKeyXGUGSDPBKPYESH-XDOYNYLZSA-N
XLogP2.78
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324219
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)acetamide
CID 40700323
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586276
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324221
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41324238) is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is C#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is XGUGSDPBKPYESH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-3-12-23-19-16(21)5-4-6-17(19)28-20(23)22-18(24)11-13-29(25,26)15-9-7-14(27-2)8-10-15/h1,4-10H,11-13H2,2H3/b22-20-.
What are the key properties of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 432.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41324238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).