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

C20H21ClN2O2S2 — CID 6623462

IUPACN-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)15(8-13)10-23(17-5-3-4-16(21)9-17)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3
InChIKeyLIKSUVITYBYXEV-UHFFFAOYSA-N
MW420.99 g/mol
LogP4.23
Rot. Bonds3

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

N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 6623462) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID6623462
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC NameN-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)15(8-13)10-23(17-5-3-4-16(21)9-17)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3
InChIKeyLIKSUVITYBYXEV-UHFFFAOYSA-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 N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 6623462) is N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(Cl)c2)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is LIKSUVITYBYXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)15(8-13)10-23(17-5-3-4-16(21)9-17)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-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 N-(3-chlorophenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 6623462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).