(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

C20H21ClN2O2S2 — CID 92701775

IUPAC(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(N(Cc2ccc(Cl)cc2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1C
InChIInChI=1S/C20H21ClN2O2S2/c1-13-3-8-17(9-14(13)2)23(10-15-4-6-16(21)7-5-15)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyGMEGHZDAUCUTAR-OALUTQOASA-N
MW420.99 g/mol
LogP4.23
Rot. Bonds3

About (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 92701775) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID92701775
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC Name(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(N(Cc2ccc(Cl)cc2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1C
InChIInChI=1S/C20H21ClN2O2S2/c1-13-3-8-17(9-14(13)2)23(10-15-4-6-16(21)7-5-15)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1
InChIKeyGMEGHZDAUCUTAR-OALUTQOASA-N
XLogP4.23
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 92701775) is (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1ccc(N(Cc2ccc(Cl)cc2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1C.
What is the InChIKey of (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is GMEGHZDAUCUTAR-OALUTQOASA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-13-3-8-17(9-14(13)2)23(10-15-4-6-16(21)7-5-15)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 420.99 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 92701775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).