2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C23H25N3O6S — CID 151267832

IUPAC2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCS(=O)(=O)CC4)cc3)cc2C1
InChIInChI=1S/C23H25N3O6S/c27-22(28)12-17-11-19-13-20(5-6-21(19)32-15-17)25-23(29)18-3-1-16(2-4-18)14-24-26-7-9-33(30,31)10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28)
InChIKeyNVSHYRAMSYCKKQ-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.03
Rot. Bonds6

About 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 151267832) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID151267832
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCS(=O)(=O)CC4)cc3)cc2C1
InChIInChI=1S/C23H25N3O6S/c27-22(28)12-17-11-19-13-20(5-6-21(19)32-15-17)25-23(29)18-3-1-16(2-4-18)14-24-26-7-9-33(30,31)10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28)
InChIKeyNVSHYRAMSYCKKQ-UHFFFAOYSA-N
XLogP2.03
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 151267832) is 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is O=C(O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCS(=O)(=O)CC4)cc3)cc2C1.
What is the InChIKey of 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is NVSHYRAMSYCKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c27-22(28)12-17-11-19-13-20(5-6-21(19)32-15-17)25-23(29)18-3-1-16(2-4-18)14-24-26-7-9-33(30,31)10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28).
What are the key properties of 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 471.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 151267832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).