tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C29H28N6O8S2 — CID 126000264

About tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 126000264) has the molecular formula C29H28N6O8S2 and a molecular weight of 652.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• PubChem CID: 126000264
• Molecular Formula: C29H28N6O8S2
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.14
• IUPAC Name: tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N/N=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H28N6O8S2/c1-29(2,3)43-27(37)31-22(17-42-16-18-7-5-4-6-8-18)26(36)33-30-15-19-9-12-24(23(13-19)35(40)41)44-28-32-21-11-10-20(34(38)39)14-25(21)45-28/h4-15,22H,16-17H2,1-3H3,(H,31,37)(H,33,36)/b30-15-/t22-/m0/s1
• InChIKey: WMGPEVCWQMCPTJ-IPVLUDNLSA-N
• XLogP: 5.82
• TPSA: 188.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 126000264) is tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N/N=C\c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

The InChIKey is WMGPEVCWQMCPTJ-IPVLUDNLSA-N. The full InChI is InChI=1S/C29H28N6O8S2/c1-29(2,3)43-27(37)31-22(17-42-16-18-7-5-4-6-8-18)26(36)33-30-15-19-9-12-24(23(13-19)35(40)41)44-28-32-21-11-10-20(34(38)39)14-25(21)45-28/h4-15,22H,16-17H2,1-3H3,(H,31,37)(H,33,36)/b30-15-/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 652.71 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 126000264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).