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

C19H16N4O5S2 — CID 137072152

IUPAC2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1
InChIInChI=1S/C19H16N4O5S2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25)
InChIKeyOTABMBKKHHIHSY-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.09
Rot. Bonds6

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

2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid (PubChem CID 137072152) has the molecular formula C19H16N4O5S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid
PubChem CID137072152
Molecular FormulaC19H16N4O5S2
Molecular Weight444.49 g/mol
Exact Mass444.06
IUPAC Name2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1
InChIInChI=1S/C19H16N4O5S2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25)
InChIKeyOTABMBKKHHIHSY-UHFFFAOYSA-N
XLogP3.09
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid (CID 137072152) is 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid is COc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)C4CC4)s3)S2)c(C(=O)O)c1.
What is the InChIKey of 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid?
The InChIKey is OTABMBKKHHIHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S2/c1-28-10-4-5-13(12(6-10)17(26)27)21-19-23-16(25)14(30-19)7-11-8-20-18(29-11)22-15(24)9-2-3-9/h4-9H,2-3H2,1H3,(H,26,27)(H,20,22,24)(H,21,23,25).
What are the key properties of 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid?
2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 137072152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).