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

C18H22ClN3O5S2 — CID 39878635

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

tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (PubChem CID 39878635) has the molecular formula C18H22ClN3O5S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-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-[[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
• PubChem CID: 39878635
• Molecular Formula: C18H22ClN3O5S2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.07
• IUPAC Name: tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-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\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O5S2/c1-18(2,3)27-17(24)20-8-15(23)21-16-22(12-7-5-4-6-11(12)19)13-9-29(25,26)10-14(13)28-16/h4-7,13-14H,8-10H2,1-3H3,(H,20,24)/b21-16-/t13-,14-/m1/s1
• InChIKey: CKNWDPGOQMMNTC-UBCQOEOESA-N
• XLogP: 2.47
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	2.47
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-[[(3aR,6aS)-3-(2-chlorophenyl)-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-[[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (CID 39878635) is tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-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-[[(3aR,6aS)-3-(2-chlorophenyl)-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-[[(3aR,6aS)-3-(2-chlorophenyl)-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\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl.

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

The InChIKey is CKNWDPGOQMMNTC-UBCQOEOESA-N. The full InChI is InChI=1S/C18H22ClN3O5S2/c1-18(2,3)27-17(24)20-8-15(23)21-16-22(12-7-5-4-6-11(12)19)13-9-29(25,26)10-14(13)28-16/h4-7,13-14H,8-10H2,1-3H3,(H,20,24)/b21-16-/t13-,14-/m1/s1.

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

tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-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 459.98 g/mol, XLogP of 2.47, 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-[[(3aR,6aS)-3-(2-chlorophenyl)-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 39878635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).