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

C19H18ClFN2O2S2 — CID 92701759

IUPAC(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cccc(N(Cc2c(F)cccc2Cl)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C19H18ClFN2O2S2/c1-12-4-2-5-13(8-12)23(9-14-15(20)6-3-7-16(14)21)19-22-17-10-27(24,25)11-18(17)26-19/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyINQLYJHHYBPTJE-ROUUACIJSA-N
MW424.95 g/mol
LogP4.06
Rot. Bonds3

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

(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 92701759) has the molecular formula C19H18ClFN2O2S2 and a molecular weight of 424.95 g/mol. Its IUPAC name is (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID92701759
Molecular FormulaC19H18ClFN2O2S2
Molecular Weight424.95 g/mol
Exact Mass424.05
IUPAC Name(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cccc(N(Cc2c(F)cccc2Cl)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C19H18ClFN2O2S2/c1-12-4-2-5-13(8-12)23(9-14-15(20)6-3-7-16(14)21)19-22-17-10-27(24,25)11-18(17)26-19/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1
InChIKeyINQLYJHHYBPTJE-ROUUACIJSA-N
XLogP4.06
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 92701759) is (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-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-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1cccc(N(Cc2c(F)cccc2Cl)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1.
What is the InChIKey of (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is INQLYJHHYBPTJE-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18ClFN2O2S2/c1-12-4-2-5-13(8-12)23(9-14-15(20)6-3-7-16(14)21)19-22-17-10-27(24,25)11-18(17)26-19/h2-8,17-18H,9-11H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 424.95 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 92701759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).