2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C25H29N3O5S — CID 70078983

IUPAC2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2OC1CCO
InChIInChI=1S/C25H29N3O5S/c29-10-7-23-20(15-24(30)31)13-19-14-21(5-6-22(19)33-23)27-25(32)18-3-1-17(2-4-18)16-26-28-8-11-34-12-9-28/h1-6,14,16,20,23,29H,7-13,15H2,(H,27,32)(H,30,31)
InChIKeyKZRKEFLVFDKVCO-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.10
Rot. Bonds8

About 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 70078983) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID70078983
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1Cc2cc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2OC1CCO
InChIInChI=1S/C25H29N3O5S/c29-10-7-23-20(15-24(30)31)13-19-14-21(5-6-22(19)33-23)27-25(32)18-3-1-17(2-4-18)16-26-28-8-11-34-12-9-28/h1-6,14,16,20,23,29H,7-13,15H2,(H,27,32)(H,30,31)
InChIKeyKZRKEFLVFDKVCO-UHFFFAOYSA-N
XLogP3.10
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 70078983) is 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is O=C(O)CC1Cc2cc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)ccc2OC1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is KZRKEFLVFDKVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c29-10-7-23-20(15-24(30)31)13-19-14-21(5-6-22(19)33-23)27-25(32)18-3-1-17(2-4-18)16-26-28-8-11-34-12-9-28/h1-6,14,16,20,23,29H,7-13,15H2,(H,27,32)(H,30,31).
What are the key properties of 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 483.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 70078983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).