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

C18H16ClFN2O2S2 — CID 23603785

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3)SC2C1
InChIInChI=1S/C18H16ClFN2O2S2/c19-14-7-4-8-15(20)13(14)9-22(12-5-2-1-3-6-12)18-21-16-10-26(23,24)11-17(16)25-18/h1-8,16-17H,9-11H2
InChIKeyDFVJNINOSCPFOT-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.75
Rot. Bonds3

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

N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 23603785) has the molecular formula C18H16ClFN2O2S2 and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID23603785
Molecular FormulaC18H16ClFN2O2S2
Molecular Weight410.92 g/mol
Exact Mass410.03
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3)SC2C1
InChIInChI=1S/C18H16ClFN2O2S2/c19-14-7-4-8-15(20)13(14)9-22(12-5-2-1-3-6-12)18-21-16-10-26(23,24)11-17(16)25-18/h1-8,16-17H,9-11H2
InChIKeyDFVJNINOSCPFOT-UHFFFAOYSA-N
XLogP3.75
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 23603785) is N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is O=S1(=O)CC2N=C(N(Cc3c(F)cccc3Cl)c3ccccc3)SC2C1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is DFVJNINOSCPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2S2/c19-14-7-4-8-15(20)13(14)9-22(12-5-2-1-3-6-12)18-21-16-10-26(23,24)11-17(16)25-18/h1-8,16-17H,9-11H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 410.92 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 23603785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).