2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide

C45H53N6O11S3+ — CID 163779838

About 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide

2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide (PubChem CID 163779838) has the molecular formula C45H53N6O11S3+ and a molecular weight of 950.15 g/mol. Its IUPAC name is 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide.

Molecular Properties

• Compound Name: 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide
• PubChem CID: 163779838
• Molecular Formula: C45H53N6O11S3+
• Molecular Weight: 950.15 g/mol
• Exact Mass: 949.29
• IUPAC Name: 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide
• SMILES: CCCC[N+]1(C)CCN(c2ccc3cc(-c4nc(CC(=O)O)cs4)c(=O)oc3c2)CC1.CN1CCN(c2ccc3cc(-c4nc(CC(=O)O)cs4)c(=O)oc3c2)CC1.O=S1(=O)CCCO1
• InChI: InChI=1S/C23H27N3O4S.C19H19N3O4S.C3H6O3S/c1-3-4-9-26(2)10-7-25(8-11-26)18-6-5-16-12-19(23(29)30-20(16)14-18)22-24-17(15-31-22)13-21(27)28;1-21-4-6-22(7-5-21)14-3-2-12-8-15(19(25)26-16(12)10-14)18-20-13(11-27-18)9-17(23)24;4-7(5)3-1-2-6-7/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3;2-3,8,10-11H,4-7,9H2,1H3,(H,23,24);1-3H2/p+1
• InChIKey: MNRVTBVKWQDQOI-UHFFFAOYSA-O
• XLogP: 5.64
• TPSA: 213.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.15
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide?

The IUPAC name of 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide (CID 163779838) is 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide.

What is the SMILES notation for 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide?

The canonical SMILES for 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide is CCCC[N+]1(C)CCN(c2ccc3cc(-c4nc(CC(=O)O)cs4)c(=O)oc3c2)CC1.CN1CCN(c2ccc3cc(-c4nc(CC(=O)O)cs4)c(=O)oc3c2)CC1.O=S1(=O)CCCO1.

What is the InChIKey of 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide?

The InChIKey is MNRVTBVKWQDQOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4S.C19H19N3O4S.C3H6O3S/c1-3-4-9-26(2)10-7-25(8-11-26)18-6-5-16-12-19(23(29)30-20(16)14-18)22-24-17(15-31-22)13-21(27)28;1-21-4-6-22(7-5-21)14-3-2-12-8-15(19(25)26-16(12)10-14)18-20-13(11-27-18)9-17(23)24;4-7(5)3-1-2-6-7/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3;2-3,8,10-11H,4-7,9H2,1H3,(H,23,24);1-3H2/p+1.

What are the key properties of 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide?

2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide has a molecular weight of 950.15 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-(4-butyl-4-methylpiperazin-4-ium-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid;oxathiolane 2,2-dioxide is sourced from PubChem (CID 163779838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).