2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid

C23H22N4O5S — CID 11597919

IUPAC2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O5S/c1-3-11-26(13-16-7-9-17(10-8-16)22(30)25(2)14-21(28)29)23-24-20(15-33-23)18-5-4-6-19(12-18)27(31)32/h3-10,12,15H,1,11,13-14H2,2H3,(H,28,29)
InChIKeyAYLOVWGSEWLZLT-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.07
Rot. Bonds10

About 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid

2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 11597919) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
PubChem CID11597919
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O5S/c1-3-11-26(13-16-7-9-17(10-8-16)22(30)25(2)14-21(28)29)23-24-20(15-33-23)18-5-4-6-19(12-18)27(31)32/h3-10,12,15H,1,11,13-14H2,2H3,(H,28,29)
InChIKeyAYLOVWGSEWLZLT-UHFFFAOYSA-N
XLogP4.07
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]-methylamino]acetic acid
CID 11504113
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
CID 11713253
2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
CID 23847494
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593968
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
CID 23989946
methyl 3-nitro-5-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylcarbamoyl]benzoate
CID 26212430
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
CID 23856623
2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138603
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid (CID 11597919) is 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid is C=CCN(Cc1ccc(C(=O)N(C)CC(=O)O)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is AYLOVWGSEWLZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-3-11-26(13-16-7-9-17(10-8-16)22(30)25(2)14-21(28)29)23-24-20(15-33-23)18-5-4-6-19(12-18)27(31)32/h3-10,12,15H,1,11,13-14H2,2H3,(H,28,29).
What are the key properties of 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 466.52 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 11597919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).