N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C19H18FN3O3S2 — CID 3414203

IUPACN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C19H18FN3O3S2/c1-22-16-9-6-14(20)12-17(16)27-19(22)21-18(24)13-4-7-15(8-5-13)28(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3/b21-19-
InChIKeyOSAZENBXDSGGMT-VZCXRCSSSA-N
MW419.50 g/mol
LogP2.90
Rot. Bonds3

About N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3414203) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3414203
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C19H18FN3O3S2/c1-22-16-9-6-14(20)12-17(16)27-19(22)21-18(24)13-4-7-15(8-5-13)28(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3/b21-19-
InChIKeyOSAZENBXDSGGMT-VZCXRCSSSA-N
XLogP2.90
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3414203) is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OSAZENBXDSGGMT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-22-16-9-6-14(20)12-17(16)27-19(22)21-18(24)13-4-7-15(8-5-13)28(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3/b21-19-.
What are the key properties of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 2.90, 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-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3414203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).