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

C19H19ClN2O3S2 — CID 92901727

IUPAC(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCOc1ccc(N(Cc2ccccc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H19ClN2O3S2/c1-25-15-8-6-14(7-9-15)22(10-13-4-2-3-5-16(13)20)19-21-17-11-27(23,24)12-18(17)26-19/h2-9,17-18H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyHOZKOWBKHVBJBZ-MSOLQXFVSA-N
MW422.96 g/mol
LogP3.62
Rot. Bonds4

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

(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 92901727) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID92901727
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCOc1ccc(N(Cc2ccccc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H19ClN2O3S2/c1-25-15-8-6-14(7-9-15)22(10-13-4-2-3-5-16(13)20)19-21-17-11-27(23,24)12-18(17)26-19/h2-9,17-18H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyHOZKOWBKHVBJBZ-MSOLQXFVSA-N
XLogP3.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine with MolForge

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Related Compounds

4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
CID 20875083
(3aR,6aR)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2138493
N-[(2-chloro-4-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603786
2-[(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-4-methoxyanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 23603735
(3aR,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2138491
(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6591977
(3aS,6aS)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 7125861
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(2-methoxyphenyl)acetamide
CID 6591963
(3aR,6aS)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141010
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6592100
(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92716769
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 6591964

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 92901727) is (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is COc1ccc(N(Cc2ccccc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is HOZKOWBKHVBJBZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-25-15-8-6-14(7-9-15)22(10-13-4-2-3-5-16(13)20)19-21-17-11-27(23,24)12-18(17)26-19/h2-9,17-18H,10-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 422.96 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 92901727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).