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

C20H21N3O3S2 — CID 2054954

IUPACN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C
InChIInChI=1S/C20H21N3O3S2/c1-14-5-10-17-18(13-14)27-20(22(17)2)21-19(24)15-6-8-16(9-7-15)28(25,26)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-
InChIKeyPIXUONNXZWHHCJ-MRCUWXFGSA-N
MW415.54 g/mol
LogP3.07
Rot. Bonds3

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

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2054954) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2054954
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C
InChIInChI=1S/C20H21N3O3S2/c1-14-5-10-17-18(13-14)27-20(22(17)2)21-19(24)15-6-8-16(9-7-15)28(25,26)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-
InChIKeyPIXUONNXZWHHCJ-MRCUWXFGSA-N
XLogP3.07
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2054954) is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C.
What is the InChIKey of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PIXUONNXZWHHCJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-5-10-17-18(13-14)27-20(22(17)2)21-19(24)15-6-8-16(9-7-15)28(25,26)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3/b21-20-.
What are the key properties of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2054954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).