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

C20H21N3O4S2 — CID 2330254

IUPACN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C
InChIInChI=1S/C20H21N3O4S2/c1-14-3-8-17-18(13-14)28-20(22(17)2)21-19(24)15-4-6-16(7-5-15)29(25,26)23-9-11-27-12-10-23/h3-8,13H,9-12H2,1-2H3/b21-20-
InChIKeyKTDHYTPMWJWJHZ-MRCUWXFGSA-N
MW431.54 g/mol
LogP2.31
Rot. Bonds3

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

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 2330254) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID2330254
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C
InChIInChI=1S/C20H21N3O4S2/c1-14-3-8-17-18(13-14)28-20(22(17)2)21-19(24)15-4-6-16(7-5-15)29(25,26)23-9-11-27-12-10-23/h3-8,13H,9-12H2,1-2H3/b21-20-
InChIKeyKTDHYTPMWJWJHZ-MRCUWXFGSA-N
XLogP2.31
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide (CID 2330254) is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C.
What is the InChIKey of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KTDHYTPMWJWJHZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-14-3-8-17-18(13-14)28-20(22(17)2)21-19(24)15-4-6-16(7-5-15)29(25,26)23-9-11-27-12-10-23/h3-8,13H,9-12H2,1-2H3/b21-20-.
What are the key properties of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide?
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2330254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).