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

C22H22ClN5O3S — CID 18322849

IUPAC5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
SMILESCc1nc(N=C(N)N)sc1-c1cc(NC(=O)CC(CC(=O)O)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-12-20(32-22(26-12)28-21(24)25)16-11-15(7-8-17(16)23)27-18(29)9-14(10-19(30)31)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26,28)
InChIKeyGLENENXTWPVYJQ-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.26
Rot. Bonds8

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

5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid (PubChem CID 18322849) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
PubChem CID18322849
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
SMILESCc1nc(N=C(N)N)sc1-c1cc(NC(=O)CC(CC(=O)O)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-12-20(32-22(26-12)28-21(24)25)16-11-15(7-8-17(16)23)27-18(29)9-14(10-19(30)31)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26,28)
InChIKeyGLENENXTWPVYJQ-UHFFFAOYSA-N
XLogP4.26
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.26
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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Related Compounds

5-[3-[2-(diaminomethylideneamino)-4-methoxycarbonyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid
CID 54209191
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
4-[4-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-3-methyl-4-oxo-3-phenylbutanoic acid
CID 18694345
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
CID 100816000
N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
CID 142061710
3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322975
N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
CID 24855351

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid (CID 18322849) is 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid is Cc1nc(N=C(N)N)sc1-c1cc(NC(=O)CC(CC(=O)O)c2ccccc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is GLENENXTWPVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-12-20(32-22(26-12)28-21(24)25)16-11-15(7-8-17(16)23)27-18(29)9-14(10-19(30)31)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,27,29)(H,30,31)(H4,24,25,26,28).
What are the key properties of 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid?
5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 471.97 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazol-5-yl]anilino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 18322849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).