2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid

C19H17Cl2N2O7S2+ — CID 58635118

About 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid

2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid (PubChem CID 58635118) has the molecular formula C19H17Cl2N2O7S2+ and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid
• PubChem CID: 58635118
• Molecular Formula: C19H17Cl2N2O7S2+
• Molecular Weight: 520.39 g/mol
• Exact Mass: 518.98
• IUPAC Name: 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid
• SMILES: O=C(O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCCS(=O)(=O)O)sc2oc(Cl)cc21
• InChI: InChI=1S/C19H16Cl2N2O7S2/c20-11-3-4-14-12(7-11)22(5-1-2-6-32(26,27)28)16(29-14)9-17-23(10-18(24)25)13-8-15(21)30-19(13)31-17/h3-4,7-9H,1-2,5-6,10H2,(H-,24,25,26,27,28)/p+1
• InChIKey: MRTPTXWXCOBZSY-UHFFFAOYSA-O
• XLogP: 4.04
• TPSA: 121.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid (CID 58635118) is 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid is O=C(O)C[n+]1c(C=C2Oc3ccc(Cl)cc3N2CCCCS(=O)(=O)O)sc2oc(Cl)cc21.

What is the InChIKey of 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid?

The InChIKey is MRTPTXWXCOBZSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16Cl2N2O7S2/c20-11-3-4-14-12(7-11)22(5-1-2-6-32(26,27)28)16(29-14)9-17-23(10-18(24)25)13-8-15(21)30-19(13)31-17/h3-4,7-9H,1-2,5-6,10H2,(H-,24,25,26,27,28)/p+1.

What are the key properties of 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid?

2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid has a molecular weight of 520.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]furo[3,2-d][1,3]thiazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 58635118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).