2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid

C21H33N5O3S — CID 88977448

IUPAC2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
SMILESCOc1ccc(N=C=S)cc1C(C(=O)O)N1CCN(C)CCN(C)CCN(C)CC1
InChIInChI=1S/C21H33N5O3S/c1-23-7-9-24(2)11-13-26(14-12-25(3)10-8-23)20(21(27)28)18-15-17(22-16-30)5-6-19(18)29-4/h5-6,15,20H,7-14H2,1-4H3,(H,27,28)
InChIKeyXNEBRDCGVOWVCW-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.67
Rot. Bonds5

About 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid

2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid (PubChem CID 88977448) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
PubChem CID88977448
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
SMILESCOc1ccc(N=C=S)cc1C(C(=O)O)N1CCN(C)CCN(C)CCN(C)CC1
InChIInChI=1S/C21H33N5O3S/c1-23-7-9-24(2)11-13-26(14-12-25(3)10-8-23)20(21(27)28)18-15-17(22-16-30)5-6-19(18)29-4/h5-6,15,20H,7-14H2,1-4H3,(H,27,28)
InChIKeyXNEBRDCGVOWVCW-UHFFFAOYSA-N
XLogP1.67
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The IUPAC name of 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid (CID 88977448) is 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid.
What is the SMILES notation for 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The canonical SMILES for 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid is COc1ccc(N=C=S)cc1C(C(=O)O)N1CCN(C)CCN(C)CCN(C)CC1.
What is the InChIKey of 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
The InChIKey is XNEBRDCGVOWVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-23-7-9-24(2)11-13-26(14-12-25(3)10-8-23)20(21(27)28)18-15-17(22-16-30)5-6-19(18)29-4/h5-6,15,20H,7-14H2,1-4H3,(H,27,28).
What are the key properties of 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid?
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid has a molecular weight of 435.59 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid is sourced from PubChem (CID 88977448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).