2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C16H17N3O5S — CID 119193459

IUPAC2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c1-10(2)7-18(8-14(20)21)16(22)13-9-25-15(17-13)11-3-5-12(6-4-11)19(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyOLLOMYVIEWNPBO-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.90
Rot. Bonds7

About 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 119193459) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID119193459
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c1-10(2)7-18(8-14(20)21)16(22)13-9-25-15(17-13)11-3-5-12(6-4-11)19(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyOLLOMYVIEWNPBO-UHFFFAOYSA-N
XLogP2.90
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
N-(3-amino-2-methylpropyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119998315
N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 134062420
2-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 119204842
1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544117
N-(1-amino-2-methylpropan-2-yl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119523625
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
2-cyclopropyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119214090
N,N-bis(2-hydroxyethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71908641
4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119173091
2-[ethyl-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119206590
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 119193459) is 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is OLLOMYVIEWNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-10(2)7-18(8-14(20)21)16(22)13-9-25-15(17-13)11-3-5-12(6-4-11)19(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 363.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 119193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).