N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C20H18N4O4S3 — CID 3243221

IUPACN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1
InChIInChI=1S/C20H18N4O4S3/c1-12-21-15-6-7-16-18(17(15)29-12)30-20(22-16)23-19(25)13-2-4-14(5-3-13)31(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,22,23,25)
InChIKeyPGVCWSRMYVMWIK-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.49
Rot. Bonds4

About N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 3243221) has the molecular formula C20H18N4O4S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID3243221
Molecular FormulaC20H18N4O4S3
Molecular Weight474.59 g/mol
Exact Mass474.05
IUPAC NameN-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1
InChIInChI=1S/C20H18N4O4S3/c1-12-21-15-6-7-16-18(17(15)29-12)30-20(22-16)23-19(25)13-2-4-14(5-3-13)31(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,22,23,25)
InChIKeyPGVCWSRMYVMWIK-UHFFFAOYSA-N
XLogP3.49
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 3243221) is N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1.
What is the InChIKey of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is PGVCWSRMYVMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S3/c1-12-21-15-6-7-16-18(17(15)29-12)30-20(22-16)23-19(25)13-2-4-14(5-3-13)31(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,22,23,25).
What are the key properties of N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 474.59 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3243221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).