ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

C24H27N5O7S2 — CID 135388936

About ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 135388936) has the molecular formula C24H27N5O7S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 135388936
• Molecular Formula: C24H27N5O7S2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.14
• IUPAC Name: ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)C(NC(=O)c1csc(NC(=O)OC(C)(C)C)n1)c1csc(NC(=O)OCc2ccccc2)n1
• InChI: InChI=1S/C24H27N5O7S2/c1-5-34-19(31)17(27-18(30)16-13-38-21(26-16)29-23(33)36-24(2,3)4)15-12-37-20(25-15)28-22(32)35-11-14-9-7-6-8-10-14/h6-10,12-13,17H,5,11H2,1-4H3,(H,27,30)(H,25,28,32)(H,26,29,33)
• InChIKey: JJUATSAZPIOAJT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 135388936) is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(NC(=O)c1csc(NC(=O)OC(C)(C)C)n1)c1csc(NC(=O)OCc2ccccc2)n1.

What is the InChIKey of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is JJUATSAZPIOAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O7S2/c1-5-34-19(31)17(27-18(30)16-13-38-21(26-16)29-23(33)36-24(2,3)4)15-12-37-20(25-15)28-22(32)35-11-14-9-7-6-8-10-14/h6-10,12-13,17H,5,11H2,1-4H3,(H,27,30)(H,25,28,32)(H,26,29,33).

What are the key properties of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?

ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 561.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 135388936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).