3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide

C20H21N3O3S2 — CID 24789590

IUPAC3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-2-13-6-8-15(9-7-13)21-19(24)14-4-3-5-16(10-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyWRRLIQGXCODAIO-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.18
Rot. Bonds4

About 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide

3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide (PubChem CID 24789590) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide.

Molecular Properties

Compound Name3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
PubChem CID24789590
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-2-13-6-8-15(9-7-13)21-19(24)14-4-3-5-16(10-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyWRRLIQGXCODAIO-UHFFFAOYSA-N
XLogP3.18
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide?
The IUPAC name of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide (CID 24789590) is 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide.
What is the SMILES notation for 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide?
The canonical SMILES for 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide is CCc1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1.
What is the InChIKey of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide?
The InChIKey is WRRLIQGXCODAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-13-6-8-15(9-7-13)21-19(24)14-4-3-5-16(10-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide?
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide has a molecular weight of 415.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide is sourced from PubChem (CID 24789590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).