5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid

C23H23N5O5S — CID 54209191

IUPAC5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
SMILESCOC(=O)c1nc(N=C(N)N)sc1-c1cccc(NC(=O)CC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C23H23N5O5S/c1-33-21(32)19-20(34-23(27-19)28-22(24)25)14-8-5-9-16(10-14)26-17(29)11-15(12-18(30)31)13-6-3-2-4-7-13/h2-10,15H,11-12H2,1H3,(H,26,29)(H,30,31)(H4,24,25,27,28)
InChIKeyPUSVPASEGGLYSH-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.09
Rot. Bonds9

About 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid

5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid (PubChem CID 54209191) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
PubChem CID54209191
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
SMILESCOC(=O)c1nc(N=C(N)N)sc1-c1cccc(NC(=O)CC(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C23H23N5O5S/c1-33-21(32)19-20(34-23(27-19)28-22(24)25)14-8-5-9-16(10-14)26-17(29)11-15(12-18(30)31)13-6-3-2-4-7-13/h2-10,15H,11-12H2,1H3,(H,26,29)(H,30,31)(H4,24,25,27,28)
InChIKeyPUSVPASEGGLYSH-UHFFFAOYSA-N
XLogP3.09
TPSA169.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid (CID 54209191) is 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid is COC(=O)c1nc(N=C(N)N)sc1-c1cccc(NC(=O)CC(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is PUSVPASEGGLYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-33-21(32)19-20(34-23(27-19)28-22(24)25)14-8-5-9-16(10-14)26-17(29)11-15(12-18(30)31)13-6-3-2-4-7-13/h2-10,15H,11-12H2,1H3,(H,26,29)(H,30,31)(H4,24,25,27,28).
What are the key properties of 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 481.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 54209191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).