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

C20H18N4O4S4 — CID 3470025

IUPACN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1
InChIInChI=1S/C20H18N4O4S4/c1-29-20-22-15-7-6-14-16(17(15)31-20)30-19(21-14)23-18(25)12-2-4-13(5-3-12)32(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,21,23,25)
InChIKeyHFYNRAVQEUKOFF-UHFFFAOYSA-N
MW506.66 g/mol
LogP3.90
Rot. Bonds5

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

N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 3470025) has the molecular formula C20H18N4O4S4 and a molecular weight of 506.66 g/mol. Its IUPAC name is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID3470025
Molecular FormulaC20H18N4O4S4
Molecular Weight506.66 g/mol
Exact Mass506.02
IUPAC NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1
InChIInChI=1S/C20H18N4O4S4/c1-29-20-22-15-7-6-14-16(17(15)31-20)30-19(21-14)23-18(25)12-2-4-13(5-3-12)32(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,21,23,25)
InChIKeyHFYNRAVQEUKOFF-UHFFFAOYSA-N
XLogP3.90
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
4-(dimethylsulfamoyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 3245324
N-(1,3-benzothiazol-2-yl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 1164179
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(4-morpholinylsulfonyl)benzamide
CID 1356021
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093501
Ethyl 4-((4-(benzo[d]thiazol-2-ylcarbamoyl)phenyl)sulfonyl)piperazine-1-carboxylate
CID 3238506
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 3243084
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 3243221
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperidin-1-yl)sulfonyl]benzamide
CID 4182524
4-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 4248576
N-[7-(methylsulfanyl)[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl]benzamide
CID 5013043
N-[3-(Dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-YL)-4-(morpholine-4-sulfonyl)benzamide hydrochloride
CID 24892027

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 3470025) is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide is CSc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1.
What is the InChIKey of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is HFYNRAVQEUKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S4/c1-29-20-22-15-7-6-14-16(17(15)31-20)30-19(21-14)23-18(25)12-2-4-13(5-3-12)32(26,27)24-8-10-28-11-9-24/h2-7H,8-11H2,1H3,(H,21,23,25).
What are the key properties of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 506.66 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3470025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).