tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate

C16H25N3O5S2 — CID 43837874

About tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate (PubChem CID 43837874) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate
• PubChem CID: 43837874
• Molecular Formula: C16H25N3O5S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.12
• IUPAC Name: tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate
• SMILES: C=CCN1/C(=N/C(=O)CCNC(=O)OC(C)(C)C)SC2CS(=O)(=O)CC21
• InChI: InChI=1S/C16H25N3O5S2/c1-5-8-19-11-9-26(22,23)10-12(11)25-14(19)18-13(20)6-7-17-15(21)24-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H,17,21)/b18-14-
• InChIKey: LIHTYVDHEMJNEQ-JXAWBTAJSA-N
• XLogP: 1.18
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate (CID 43837874) is tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate is C=CCN1/C(=N/C(=O)CCNC(=O)OC(C)(C)C)SC2CS(=O)(=O)CC21.

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

The InChIKey is LIHTYVDHEMJNEQ-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-5-8-19-11-9-26(22,23)10-12(11)25-14(19)18-13(20)6-7-17-15(21)24-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3,(H,17,21)/b18-14-.

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

tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 43837874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).