(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

C19H18ClFN2O3S2 — CID 2138493

IUPAC(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
SMILESCOc1cccc(N(Cc2ccc(F)cc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C19H18ClFN2O3S2/c1-26-15-4-2-3-14(8-15)23(9-12-5-6-13(21)7-16(12)20)19-22-17-10-28(24,25)11-18(17)27-19/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1
InChIKeyPZBOWRZTCMVEPE-MSOLQXFVSA-N
MW440.95 g/mol
LogP3.76
Rot. Bonds4

About (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

(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 (PubChem CID 2138493) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2138493
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC Name(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
SMILESCOc1cccc(N(Cc2ccc(F)cc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C19H18ClFN2O3S2/c1-26-15-4-2-3-14(8-15)23(9-12-5-6-13(21)7-16(12)20)19-22-17-10-28(24,25)11-18(17)27-19/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1
InChIKeyPZBOWRZTCMVEPE-MSOLQXFVSA-N
XLogP3.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(N(Cc2ccc(F)cc2Cl)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1.
What is the InChIKey of (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?
The InChIKey is PZBOWRZTCMVEPE-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-26-15-4-2-3-14(8-15)23(9-12-5-6-13(21)7-16(12)20)19-22-17-10-28(24,25)11-18(17)27-19/h2-8,17-18H,9-11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.95 g/mol, XLogP of 3.76, 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-chloro-4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 2138493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).