tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate

C19H21ClF3N3O5S2 — CID 43838958

About tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (PubChem CID 43838958) has the molecular formula C19H21ClF3N3O5S2 and a molecular weight of 527.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
• PubChem CID: 43838958
• Molecular Formula: C19H21ClF3N3O5S2
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.06
• IUPAC Name: tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H21ClF3N3O5S2/c1-18(2,3)31-17(28)24-7-15(27)25-16-26(13-8-33(29,30)9-14(13)32-16)10-4-5-12(20)11(6-10)19(21,22)23/h4-6,13-14H,7-9H2,1-3H3,(H,24,28)/b25-16-
• InChIKey: ANVRWMNTMHJMGT-XYGWBWBKSA-N
• XLogP: 3.48
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (CID 43838958) is tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?

The InChIKey is ANVRWMNTMHJMGT-XYGWBWBKSA-N. The full InChI is InChI=1S/C19H21ClF3N3O5S2/c1-18(2,3)31-17(28)24-7-15(27)25-16-26(13-8-33(29,30)9-14(13)32-16)10-4-5-12(20)11(6-10)19(21,22)23/h4-6,13-14H,7-9H2,1-3H3,(H,24,28)/b25-16-.

What are the key properties of tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate has a molecular weight of 527.97 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 43838958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).