2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide

C20H20ClN3O3S2 — CID 23603687

IUPAC2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O3S2/c1-13-3-2-4-15(9-13)22-19(25)10-24(16-7-5-14(21)6-8-16)20-23-17-11-29(26,27)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,22,25)
InChIKeyGGXJYQZOUMPDOE-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.36
Rot. Bonds4

About 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide

2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide (PubChem CID 23603687) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
PubChem CID23603687
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20ClN3O3S2/c1-13-3-2-4-15(9-13)22-19(25)10-24(16-7-5-14(21)6-8-16)20-23-17-11-29(26,27)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,22,25)
InChIKeyGGXJYQZOUMPDOE-UHFFFAOYSA-N
XLogP3.36
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide (CID 23603687) is 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide?
The InChIKey is GGXJYQZOUMPDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-13-3-2-4-15(9-13)22-19(25)10-24(16-7-5-14(21)6-8-16)20-23-17-11-29(26,27)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,22,25).
What are the key properties of 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide?
2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide has a molecular weight of 449.99 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 23603687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).