N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

C18H13FN2O3S2 — CID 16799712

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H13FN2O3S2/c1-3-10-21-15-9-6-13(19)11-16(15)25-18(21)20-17(22)12-4-7-14(8-5-12)26(2,23)24/h1,4-9,11H,10H2,2H3/b20-18-
InChIKeyBZYYBUUQNNUHDU-ZZEZOPTASA-N
MW388.45 g/mol
LogP2.62
Rot. Bonds3

About N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (PubChem CID 16799712) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
PubChem CID16799712
Molecular FormulaC18H13FN2O3S2
Molecular Weight388.45 g/mol
Exact Mass388.04
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)ccc21
InChIInChI=1S/C18H13FN2O3S2/c1-3-10-21-15-9-6-13(19)11-16(15)25-18(21)20-17(22)12-4-7-14(8-5-12)26(2,23)24/h1,4-9,11H,10H2,2H3/b20-18-
InChIKeyBZYYBUUQNNUHDU-ZZEZOPTASA-N
XLogP2.62
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 155569209
(Z)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(N-butyl-N-methylsulfamoyl)benzamide
CID 2159246
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 3414203
(Z)-N-(6-acetamido-3-allylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 4167927
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 4525981
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-4-(trifluoromethyl)benzamide
CID 155553908
(E)-4-((3,4-dihydroquinolin-1(2H)-yl)sulfonyl)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 4564783
(Z)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(N-butyl-N-ethylsulfamoyl)benzamide
CID 2159247
(Z)-4-fluoro-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 741411
(E)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-2-fluorobenzamide
CID 2104918
4-cyano-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151069
(Z)-4-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-4,6-difluorobenzo[d]thiazol-2(3H)-ylidene)benzamide
CID 2151081

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide (CID 16799712) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
The InChIKey is BZYYBUUQNNUHDU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-3-10-21-15-9-6-13(19)11-16(15)25-18(21)20-17(22)12-4-7-14(8-5-12)26(2,23)24/h1,4-9,11H,10H2,2H3/b20-18-.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide has a molecular weight of 388.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide is sourced from PubChem (CID 16799712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).