2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

C21H18N4O9S2 — CID 101068252

IUPAC2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
SMILESO=C(Cc1cccs1)NC(C(=O)O)C1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1
InChIInChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+
InChIKeyPYBZXZZHQKFSGC-ONEGZZNKSA-N
MW534.53 g/mol
LogP2.39
Rot. Bonds10

About 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (PubChem CID 101068252) has the molecular formula C21H18N4O9S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
PubChem CID101068252
Molecular FormulaC21H18N4O9S2
Molecular Weight534.53 g/mol
Exact Mass534.05
IUPAC Name2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
SMILESO=C(Cc1cccs1)NC(C(=O)O)C1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1
InChIInChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+
InChIKeyPYBZXZZHQKFSGC-ONEGZZNKSA-N
XLogP2.39
TPSA202.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

(6S,7S)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 124518450
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548633
(6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70186606
N-[3-(2-nitrophenyl)prop-2-enylideneamino]-2-thiophen-2-ylacetamide
CID 3794109
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654503
(2R)-4-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 107822672
sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638945
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?
The IUPAC name of 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid (CID 101068252) is 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid.
What is the SMILES notation for 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?
The canonical SMILES for 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is O=C(Cc1cccs1)NC(C(=O)O)C1NC(C(=O)O)=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS1.
What is the InChIKey of 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?
The InChIKey is PYBZXZZHQKFSGC-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+.
What are the key properties of 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid?
2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid has a molecular weight of 534.53 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid is sourced from PubChem (CID 101068252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).