4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine

C24H28N4O5S4 — CID 146360553

IUPAC4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)N[C@@H](CC3=CCC(NS(=O)O)C=C3)C3=CSC(c4cccs4)N3)ccc21
InChIInChI=1S/C24H28N4O5S4/c1-28-10-11-33-22-14-18(8-9-21(22)28)37(31,32)27-19(13-16-4-6-17(7-5-16)26-36(29)30)20-15-35-24(25-20)23-3-2-12-34-23/h2-6,8-9,12,14-15,17,19,24-27H,7,10-11,13H2,1H3,(H,29,30)/t17?,19-,24?/m0/s1
InChIKeyXEGCQPOXYHRBFG-MZXKRHHESA-N
MW580.78 g/mol
LogP3.47
Rot. Bonds9

About 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine

4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 146360553) has the molecular formula C24H28N4O5S4 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID146360553
Molecular FormulaC24H28N4O5S4
Molecular Weight580.78 g/mol
Exact Mass580.09
IUPAC Name4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(S(=O)(=O)N[C@@H](CC3=CCC(NS(=O)O)C=C3)C3=CSC(c4cccs4)N3)ccc21
InChIInChI=1S/C24H28N4O5S4/c1-28-10-11-33-22-14-18(8-9-21(22)28)37(31,32)27-19(13-16-4-6-17(7-5-16)26-36(29)30)20-15-35-24(25-20)23-3-2-12-34-23/h2-6,8-9,12,14-15,17,19,24-27H,7,10-11,13H2,1H3,(H,29,30)/t17?,19-,24?/m0/s1
InChIKeyXEGCQPOXYHRBFG-MZXKRHHESA-N
XLogP3.47
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine (CID 146360553) is 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(S(=O)(=O)N[C@@H](CC3=CCC(NS(=O)O)C=C3)C3=CSC(c4cccs4)N3)ccc21.
What is the InChIKey of 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XEGCQPOXYHRBFG-MZXKRHHESA-N. The full InChI is InChI=1S/C24H28N4O5S4/c1-28-10-11-33-22-14-18(8-9-21(22)28)37(31,32)27-19(13-16-4-6-17(7-5-16)26-36(29)30)20-15-35-24(25-20)23-3-2-12-34-23/h2-6,8-9,12,14-15,17,19,24-27H,7,10-11,13H2,1H3,(H,29,30)/t17?,19-,24?/m0/s1.
What are the key properties of 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine?
4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 580.78 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[(1S)-2-[4-(sulfinoamino)cyclohexa-1,5-dien-1-yl]-1-(2-thiophen-2-yl-2,3-dihydro-1,3-thiazol-4-yl)ethyl]sulfamoyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 146360553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).