[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate

C22H22N4O3S3 — CID 56506711

IUPAC[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc3sc(N(C)C)nc3s2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H22N4O3S3/c1-12-7-6-8-16(13(12)2)26(14(3)27)22-23-15(11-30-22)10-29-20(28)18-9-17-19(31-18)24-21(32-17)25(4)5/h6-9,11H,10H2,1-5H3
InChIKeyBUIWLGKQIMSTQR-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.54
Rot. Bonds6

About [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 56506711) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID56506711
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cc3sc(N(C)C)nc3s2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H22N4O3S3/c1-12-7-6-8-16(13(12)2)26(14(3)27)22-23-15(11-30-22)10-29-20(28)18-9-17-19(31-18)24-21(32-17)25(4)5/h6-9,11H,10H2,1-5H3
InChIKeyBUIWLGKQIMSTQR-UHFFFAOYSA-N
XLogP5.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 55315666
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl (Z)-2-methylpent-2-enoate
CID 56511208
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531141
N-[4-[(2,6-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 24684744
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-ethylphenoxy)acetate
CID 55316654
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 31660113
2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 55357632
N-[4-[(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 55579138
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate (CID 56506711) is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate is CC(=O)N(c1nc(COC(=O)c2cc3sc(N(C)C)nc3s2)cs1)c1cccc(C)c1C.
What is the InChIKey of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is BUIWLGKQIMSTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-12-7-6-8-16(13(12)2)26(14(3)27)22-23-15(11-30-22)10-29-20(28)18-9-17-19(31-18)24-21(32-17)25(4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 56506711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).