1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid

C44H45N11O9S2 — CID 158867574

About 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid

1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid (PubChem CID 158867574) has the molecular formula C44H45N11O9S2 and a molecular weight of 936.05 g/mol. Its IUPAC name is 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid.

Molecular Properties

• Compound Name: 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
• PubChem CID: 158867574
• Molecular Formula: C44H45N11O9S2
• Molecular Weight: 936.05 g/mol
• Exact Mass: 935.28
• IUPAC Name: 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
• SMILES: COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CN=C(N)N)cs1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CNC(=O)NCC(=O)O)cs1
• InChI: InChI=1S/C23H23N5O6S.C21H22N6O3S/c1-13-7-8-17(16(9-13)20(31)15-5-3-4-6-18(15)34-2)27-22(33)28-23-26-14(12-35-23)10-24-21(32)25-11-19(29)30;1-12-7-8-16(15(9-12)18(28)14-5-3-4-6-17(14)30-2)26-20(29)27-21-25-13(11-31-21)10-24-19(22)23/h3-9,12H,10-11H2,1-2H3,(H,29,30)(H2,24,25,32)(H2,26,27,28,33);3-9,11H,10H2,1-2H3,(H4,22,23,24)(H2,25,26,27,29)
• InChIKey: JBKYILKMOOAOKZ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 303.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid?

The IUPAC name of 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid (CID 158867574) is 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid.

What is the SMILES notation for 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid?

The canonical SMILES for 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CN=C(N)N)cs1.COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CNC(=O)NCC(=O)O)cs1.

What is the InChIKey of 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid?

The InChIKey is JBKYILKMOOAOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6S.C21H22N6O3S/c1-13-7-8-17(16(9-13)20(31)15-5-3-4-6-18(15)34-2)27-22(33)28-23-26-14(12-35-23)10-24-21(32)25-11-19(29)30;1-12-7-8-16(15(9-12)18(28)14-5-3-4-6-17(14)30-2)26-20(29)27-21-25-13(11-31-21)10-24-19(22)23/h3-9,12H,10-11H2,1-2H3,(H,29,30)(H2,24,25,32)(H2,26,27,28,33);3-9,11H,10H2,1-2H3,(H4,22,23,24)(H2,25,26,27,29).

What are the key properties of 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid?

1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid has a molecular weight of 936.05 g/mol, XLogP of 6.33, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid is sourced from PubChem (CID 158867574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).