5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C18H10ClN3O4S2 — CID 5292299

IUPAC5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1c1nccs1
InChIInChI=1S/C18H10ClN3O4S2/c19-9-1-3-11(12(7-9)16(24)25)13-4-2-10(26-13)8-14-15(23)22(17(20)28-14)18-21-5-6-27-18/h1-8,20H,(H,24,25)/b14-8-,20-17-
InChIKeyIZWAGKHGHGPIGH-VNGWEAGDSA-N
MW431.88 g/mol
LogP4.81
Rot. Bonds4

About 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 5292299) has the molecular formula C18H10ClN3O4S2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID5292299
Molecular FormulaC18H10ClN3O4S2
Molecular Weight431.88 g/mol
Exact Mass430.98
IUPAC Name5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1c1nccs1
InChIInChI=1S/C18H10ClN3O4S2/c19-9-1-3-11(12(7-9)16(24)25)13-4-2-10(26-13)8-14-15(23)22(17(20)28-14)18-21-5-6-27-18/h1-8,20H,(H,24,25)/b14-8-,20-17-
InChIKeyIZWAGKHGHGPIGH-VNGWEAGDSA-N
XLogP4.81
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 5292299) is 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is [H]/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1c1nccs1.
What is the InChIKey of 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is IZWAGKHGHGPIGH-VNGWEAGDSA-N. The full InChI is InChI=1S/C18H10ClN3O4S2/c19-9-1-3-11(12(7-9)16(24)25)13-4-2-10(26-13)8-14-15(23)22(17(20)28-14)18-21-5-6-27-18/h1-8,20H,(H,24,25)/b14-8-,20-17-.
What are the key properties of 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 431.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5292299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).