N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide

C21H20N4O4S3 — CID 30942245

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)Cc3csc(Nc4ccc(S(C)(=O)=O)cc4)n3)sc2c1
InChIInChI=1S/C21H20N4O4S3/c1-3-29-15-6-9-17-18(11-15)31-21(24-17)25-19(26)10-14-12-30-20(23-14)22-13-4-7-16(8-5-13)32(2,27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyLMARNBICJRGFOE-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.48
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide (PubChem CID 30942245) has the molecular formula C21H20N4O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
PubChem CID30942245
Molecular FormulaC21H20N4O4S3
Molecular Weight488.62 g/mol
Exact Mass488.06
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)Cc3csc(Nc4ccc(S(C)(=O)=O)cc4)n3)sc2c1
InChIInChI=1S/C21H20N4O4S3/c1-3-29-15-6-9-17-18(11-15)31-21(24-17)25-19(26)10-14-12-30-20(23-14)22-13-4-7-16(8-5-13)32(2,27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyLMARNBICJRGFOE-UHFFFAOYSA-N
XLogP4.48
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetamide
CID 30941178
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetamide
CID 44827232
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 16590498
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899068
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 27377773
N-(3-acetamidophenyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 27378040
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16900140
N,N,4-trimethyl-2-[[2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 30942275
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide (CID 30942245) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide is CCOc1ccc2nc(NC(=O)Cc3csc(Nc4ccc(S(C)(=O)=O)cc4)n3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide?
The InChIKey is LMARNBICJRGFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S3/c1-3-29-15-6-9-17-18(11-15)31-21(24-17)25-19(26)10-14-12-30-20(23-14)22-13-4-7-16(8-5-13)32(2,27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 30942245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).