2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid

C18H16ClN3O5S2 — CID 139690525

IUPAC2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C18H16ClN3O5S2/c19-12-3-7-14(8-4-12)29(26,27)22(10-16(23)24)13-5-1-11(2-6-13)9-15-17(25)21-18(20)28-15/h1-8,15H,9-10H2,(H,23,24)(H2,20,21,25)
InChIKeyPDNPFOAPSHXIFI-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.33
Rot. Bonds7

About 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid

2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid (PubChem CID 139690525) has the molecular formula C18H16ClN3O5S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
PubChem CID139690525
Molecular FormulaC18H16ClN3O5S2
Molecular Weight453.93 g/mol
Exact Mass453.02
IUPAC Name2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C18H16ClN3O5S2/c19-12-3-7-14(8-4-12)29(26,27)22(10-16(23)24)13-5-1-11(2-6-13)9-15-17(25)21-18(20)28-15/h1-8,15H,9-10H2,(H,23,24)(H2,20,21,25)
InChIKeyPDNPFOAPSHXIFI-UHFFFAOYSA-N
XLogP2.33
TPSA127.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid (CID 139690525) is 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid is [H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3)cc2)S1.
What is the InChIKey of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
The InChIKey is PDNPFOAPSHXIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S2/c19-12-3-7-14(8-4-12)29(26,27)22(10-16(23)24)13-5-1-11(2-6-13)9-15-17(25)21-18(20)28-15/h1-8,15H,9-10H2,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid?
2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid has a molecular weight of 453.93 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chlorophenyl)sulfonyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 139690525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).