4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H18FN3O3S3 — CID 36997181

IUPAC4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2s1
InChIInChI=1S/C19H18FN3O3S3/c1-27-19-22-15-7-5-13(11-16(15)28-19)21-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,24)
InChIKeyMCSHJVSNKPRWDT-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.19
Rot. Bonds5

About 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 36997181) has the molecular formula C19H18FN3O3S3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID36997181
Molecular FormulaC19H18FN3O3S3
Molecular Weight451.57 g/mol
Exact Mass451.05
IUPAC Name4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2s1
InChIInChI=1S/C19H18FN3O3S3/c1-27-19-22-15-7-5-13(11-16(15)28-19)21-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,24)
InChIKeyMCSHJVSNKPRWDT-UHFFFAOYSA-N
XLogP4.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 23965445
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 26116653
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 36997181) is 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CSc1nc2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)cc2s1.
What is the InChIKey of 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is MCSHJVSNKPRWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S3/c1-27-19-22-15-7-5-13(11-16(15)28-19)21-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,24).
What are the key properties of 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 36997181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).