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

C22H23N5O3S — CID 18694345

IUPAC4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid
SMILESCc1nc(N=C(N)N)sc1-c1ccc(NC(=O)C(C)(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-13-18(31-21(25-13)27-20(23)24)14-8-10-16(11-9-14)26-19(30)22(2,12-17(28)29)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,26,30)(H,28,29)(H4,23,24,25,27)
InChIKeyLREKVQLQHVTEKN-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.39
Rot. Bonds7

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

4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid (PubChem CID 18694345) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid
PubChem CID18694345
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid
SMILESCc1nc(N=C(N)N)sc1-c1ccc(NC(=O)C(C)(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H23N5O3S/c1-13-18(31-21(25-13)27-20(23)24)14-8-10-16(11-9-14)26-19(30)22(2,12-17(28)29)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,26,30)(H,28,29)(H4,23,24,25,27)
InChIKeyLREKVQLQHVTEKN-UHFFFAOYSA-N
XLogP3.39
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid (CID 18694345) is 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid is Cc1nc(N=C(N)N)sc1-c1ccc(NC(=O)C(C)(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid?
The InChIKey is LREKVQLQHVTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-18(31-21(25-13)27-20(23)24)14-8-10-16(11-9-14)26-19(30)22(2,12-17(28)29)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,26,30)(H,28,29)(H4,23,24,25,27).
What are the key properties of 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid?
4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid has a molecular weight of 437.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid is sourced from PubChem (CID 18694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).