(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide

C16H18N6O4S2 — CID 13455326

IUPAC(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide
SMILESNC(=O)[C@@H]1CSCN1C(=O)[C@H](Cc1cnc[nH]1)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O4S2/c17-15(23)13-7-27-9-21(13)16(24)11(5-10-6-18-8-19-10)20-28-14-4-2-1-3-12(14)22(25)26/h1-4,6,8,11,13,20H,5,7,9H2,(H2,17,23)(H,18,19)/t11-,13-/m0/s1
InChIKeyWIEXEDCDBQCNAF-AAEUAGOBSA-N
MW422.49 g/mol
LogP0.91
Rot. Bonds8

About (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 13455326) has the molecular formula C16H18N6O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID13455326
Molecular FormulaC16H18N6O4S2
Molecular Weight422.49 g/mol
Exact Mass422.08
IUPAC Name(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide
SMILESNC(=O)[C@@H]1CSCN1C(=O)[C@H](Cc1cnc[nH]1)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O4S2/c17-15(23)13-7-27-9-21(13)16(24)11(5-10-6-18-8-19-10)20-28-14-4-2-1-3-12(14)22(25)26/h1-4,6,8,11,13,20H,5,7,9H2,(H2,17,23)(H,18,19)/t11-,13-/m0/s1
InChIKeyWIEXEDCDBQCNAF-AAEUAGOBSA-N
XLogP0.91
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
CID 175954875
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 71443944
(4R)-3-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
CID 175954845
methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 88710065
(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 16741068
methyl (2S)-2-[[(2S)-1-[(2S)-2-(2,3-dinitroanilino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoate;hydrochloride
CID 88710064
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(4-oxo-2-phenylcyclopentanecarbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 54377855
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-3,4-ditritiopyrrolidine-2-carboxamide
CID 54479081
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methyl-5-oxopyrrolidine-2-carboxamide
CID 54091495
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
CID 14216890

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide (CID 13455326) is (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide is NC(=O)[C@@H]1CSCN1C(=O)[C@H](Cc1cnc[nH]1)NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is WIEXEDCDBQCNAF-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18N6O4S2/c17-15(23)13-7-27-9-21(13)16(24)11(5-10-6-18-8-19-10)20-28-14-4-2-1-3-12(14)22(25)26/h1-4,6,8,11,13,20H,5,7,9H2,(H2,17,23)(H,18,19)/t11-,13-/m0/s1.
What are the key properties of (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-nitrophenyl)sulfanylamino]propanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 13455326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).