methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C25H28N6O5S — CID 18323137

About methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 18323137) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 18323137
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
• SMILES: COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(-c2sc(N=C(N)N)nc2C)c1
• InChI: InChI=1S/C25H28N6O5S/c1-15-21(37-24(28-15)31-23(26)27)17-9-6-10-18(13-17)29-22(33)19(11-12-20(32)35-2)30-25(34)36-14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,29,33)(H,30,34)(H4,26,27,28,31)
• InChIKey: FTKXTSVTTHFNFH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 171.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 18323137) is methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(-c2sc(N=C(N)N)nc2C)c1.

What is the InChIKey of methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is FTKXTSVTTHFNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-15-21(37-24(28-15)31-23(26)27)17-9-6-10-18(13-17)29-22(33)19(11-12-20(32)35-2)30-25(34)36-14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,29,33)(H,30,34)(H4,26,27,28,31).

What are the key properties of methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?

methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 524.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 18323137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).