2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

C26H30N4O7S2 — CID 57340473

IUPAC2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIInChI=1S/C26H30N4O7S2/c1-2-13-38-26-30-20-8-5-17(15-21(20)39-26)29-22(31)9-10-27-25(36)28-11-12-37-18-6-3-16(4-7-18)14-19(23(32)33)24(34)35/h3-8,15,19H,2,9-14H2,1H3,(H,29,31)(H,32,33)(H,34,35)(H2,27,28,36)
InChIKeyULZFONRJONTZBF-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.83
Rot. Bonds15

About 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid (PubChem CID 57340473) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
PubChem CID57340473
Molecular FormulaC26H30N4O7S2
Molecular Weight574.68 g/mol
Exact Mass574.16
IUPAC Name2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIInChI=1S/C26H30N4O7S2/c1-2-13-38-26-30-20-8-5-17(15-21(20)39-26)29-22(31)9-10-27-25(36)28-11-12-37-18-6-3-16(4-7-18)14-19(23(32)33)24(34)35/h3-8,15,19H,2,9-14H2,1H3,(H,29,31)(H,32,33)(H,34,35)(H2,27,28,36)
InChIKeyULZFONRJONTZBF-UHFFFAOYSA-N
XLogP3.83
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid (CID 57340473) is 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid is CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1.
What is the InChIKey of 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The InChIKey is ULZFONRJONTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-2-13-38-26-30-20-8-5-17(15-21(20)39-26)29-22(31)9-10-27-25(36)28-11-12-37-18-6-3-16(4-7-18)14-19(23(32)33)24(34)35/h3-8,15,19H,2,9-14H2,1H3,(H,29,31)(H,32,33)(H,34,35)(H2,27,28,36).
What are the key properties of 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid has a molecular weight of 574.68 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 57340473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).