4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid

C25H26N4O5S2 — CID 137156535

IUPAC4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CCC(C(=O)O)CC2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1
InChIInChI=1S/C25H26N4O5S2/c1-13-10-17(34-16-6-4-15(5-7-16)23(32)33)8-9-19(13)27-25-29-22(31)20(36-25)11-18-12-26-24(35-18)28-21(30)14-2-3-14/h8-12,14-16H,2-7H2,1H3,(H,32,33)(H,26,28,30)(H,27,29,31)
InChIKeyLSSUSHNHPDMLMU-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.71
Rot. Bonds7

About 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid

4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid (PubChem CID 137156535) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid
PubChem CID137156535
Molecular FormulaC25H26N4O5S2
Molecular Weight526.64 g/mol
Exact Mass526.13
IUPAC Name4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC2CCC(C(=O)O)CC2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1
InChIInChI=1S/C25H26N4O5S2/c1-13-10-17(34-16-6-4-15(5-7-16)23(32)33)8-9-19(13)27-25-29-22(31)20(36-25)11-18-12-26-24(35-18)28-21(30)14-2-3-14/h8-12,14-16H,2-7H2,1H3,(H,32,33)(H,26,28,30)(H,27,29,31)
InChIKeyLSSUSHNHPDMLMU-UHFFFAOYSA-N
XLogP4.71
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid (CID 137156535) is 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid is Cc1cc(OC2CCC(C(=O)O)CC2)ccc1/N=C1/NC(=O)C(=Cc2cnc(NC(=O)C3CC3)s2)S1.
What is the InChIKey of 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LSSUSHNHPDMLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-13-10-17(34-16-6-4-15(5-7-16)23(32)33)8-9-19(13)27-25-29-22(31)20(36-25)11-18-12-26-24(35-18)28-21(30)14-2-3-14/h8-12,14-16H,2-7H2,1H3,(H,32,33)(H,26,28,30)(H,27,29,31).
What are the key properties of 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 526.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137156535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).