propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate

C21H21N3O5S2 — CID 46637756

IUPACpropan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1nc(-c2ccsc2)sc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5S2/c1-12(2)29-18(25)10-16(15-6-4-5-7-17(15)24(27)28)23-20(26)19-13(3)22-21(31-19)14-8-9-30-11-14/h4-9,11-12,16H,10H2,1-3H3,(H,23,26)
InChIKeyLKGZFOBRYJIHDG-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.90
Rot. Bonds8

About propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 46637756) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID46637756
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Namepropan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCc1nc(-c2ccsc2)sc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5S2/c1-12(2)29-18(25)10-16(15-6-4-5-7-17(15)24(27)28)23-20(26)19-13(3)22-21(31-19)14-8-9-30-11-14/h4-9,11-12,16H,10H2,1-3H3,(H,23,26)
InChIKeyLKGZFOBRYJIHDG-UHFFFAOYSA-N
XLogP4.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
4-methyl-N-[(1R)-1-(2-methylphenyl)ethyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 26648334
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate
CID 55758543
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649399
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate (CID 46637756) is propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate is Cc1nc(-c2ccsc2)sc1C(=O)NC(CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is LKGZFOBRYJIHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-12(2)29-18(25)10-16(15-6-4-5-7-17(15)24(27)28)23-20(26)19-13(3)22-21(31-19)14-8-9-30-11-14/h4-9,11-12,16H,10H2,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 459.55 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 46637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).