2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium

C28H34N4O7S3 — CID 91421068

About 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium

2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 91421068) has the molecular formula C28H34N4O7S3 and a molecular weight of 634.80 g/mol. Its IUPAC name is 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
• PubChem CID: 91421068
• Molecular Formula: C28H34N4O7S3
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.16
• IUPAC Name: 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
• SMILES: C1CCC2=NCCC[NH+]2CC1.CC(=CC=C1Oc2ccccc2N1CCS(=O)(=O)[O-])C=C1SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C19H18N2O7S3.C9H16N2/c1-12(10-15-18(24)21(11-17(22)23)19(29)30-15)6-7-16-20(8-9-31(25,26)27)13-4-2-3-5-14(13)28-16;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,25,26,27);1-8H2
• InChIKey: ODOIYNIETYNOQC-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?

The IUPAC name of 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (CID 91421068) is 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.

What is the SMILES notation for 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?

The canonical SMILES for 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=NCCC[NH+]2CC1.CC(=CC=C1Oc2ccccc2N1CCS(=O)(=O)[O-])C=C1SC(=S)N(CC(=O)O)C1=O.

What is the InChIKey of 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?

The InChIKey is ODOIYNIETYNOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S3.C9H16N2/c1-12(10-15-18(24)21(11-17(22)23)19(29)30-15)6-7-16-20(8-9-31(25,26)27)13-4-2-3-5-14(13)28-16;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,25,26,27);1-8H2.

What are the key properties of 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?

2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 634.80 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-methylbut-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 91421068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).