5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid

C18H20N4O5S2 — CID 6207238

IUPAC5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc2)SC1=S
InChIInChI=1S/C18H20N4O5S2/c1-22-15(24)13(29-18(22)28)9-10-4-6-11(7-5-10)14(23)21-12(16(25)26)3-2-8-20-17(19)27/h4-7,9,12H,2-3,8H2,1H3,(H,21,23)(H,25,26)(H3,19,20,27)/b13-9-
InChIKeyHGBYPJBFEZKTFF-LCYFTJDESA-N
MW436.52 g/mol
LogP1.15
Rot. Bonds8

About 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid (PubChem CID 6207238) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid
PubChem CID6207238
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc2)SC1=S
InChIInChI=1S/C18H20N4O5S2/c1-22-15(24)13(29-18(22)28)9-10-4-6-11(7-5-10)14(23)21-12(16(25)26)3-2-8-20-17(19)27/h4-7,9,12H,2-3,8H2,1H3,(H,21,23)(H,25,26)(H3,19,20,27)/b13-9-
InChIKeyHGBYPJBFEZKTFF-LCYFTJDESA-N
XLogP1.15
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657265
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 7657267
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 40851371
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762815
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
CID 4763095
(2S)-2-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanedioic acid
CID 54576092
(2R)-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 7730143
2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 4763089

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid (CID 6207238) is 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid is CN1C(=O)/C(=C/c2ccc(C(=O)NC(CCCNC(N)=O)C(=O)O)cc2)SC1=S.
What is the InChIKey of 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid?
The InChIKey is HGBYPJBFEZKTFF-LCYFTJDESA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-22-15(24)13(29-18(22)28)9-10-4-6-11(7-5-10)14(23)21-12(16(25)26)3-2-8-20-17(19)27/h4-7,9,12H,2-3,8H2,1H3,(H,21,23)(H,25,26)(H3,19,20,27)/b13-9-.
What are the key properties of 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid has a molecular weight of 436.52 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 6207238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).