[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid

C17H13ClN3O4PS2 — CID 87103482

IUPAC[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
SMILESNc1nc2ccc(NC(=O)C(c3csc4ccc(Cl)cc34)P(=O)(O)O)cc2s1
InChIInChI=1S/C17H13ClN3O4PS2/c18-8-1-4-13-10(5-8)11(7-27-13)15(26(23,24)25)16(22)20-9-2-3-12-14(6-9)28-17(19)21-12/h1-7,15H,(H2,19,21)(H,20,22)(H2,23,24,25)
InChIKeyQOLSUKDZTQWITH-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.60
Rot. Bonds4

About [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid

[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid (PubChem CID 87103482) has the molecular formula C17H13ClN3O4PS2 and a molecular weight of 453.87 g/mol. Its IUPAC name is [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
PubChem CID87103482
Molecular FormulaC17H13ClN3O4PS2
Molecular Weight453.87 g/mol
Exact Mass452.98
IUPAC Name[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
SMILESNc1nc2ccc(NC(=O)C(c3csc4ccc(Cl)cc34)P(=O)(O)O)cc2s1
InChIInChI=1S/C17H13ClN3O4PS2/c18-8-1-4-13-10(5-8)11(7-27-13)15(26(23,24)25)16(22)20-9-2-3-12-14(6-9)28-17(19)21-12/h1-7,15H,(H2,19,21)(H,20,22)(H2,23,24,25)
InChIKeyQOLSUKDZTQWITH-UHFFFAOYSA-N
XLogP4.60
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid (CID 87103482) is [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid is Nc1nc2ccc(NC(=O)C(c3csc4ccc(Cl)cc34)P(=O)(O)O)cc2s1.
What is the InChIKey of [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The InChIKey is QOLSUKDZTQWITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN3O4PS2/c18-8-1-4-13-10(5-8)11(7-27-13)15(26(23,24)25)16(22)20-9-2-3-12-14(6-9)28-17(19)21-12/h1-7,15H,(H2,19,21)(H,20,22)(H2,23,24,25).
What are the key properties of [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
[2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid has a molecular weight of 453.87 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 87103482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).