3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

C30H28ClN5O4S2 — CID 5470709

IUPAC3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/C=C/C2=NN(c3cccc(S(=O)(=O)O)c3)C3(C2)C(Cl)C(=O)N3c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H28ClN5O4S2/c1-3-34(4-2)22-16-13-20(14-17-22)12-15-21-19-30(36(33-21)23-8-7-9-24(18-23)42(38,39)40)27(31)28(37)35(30)29-32-25-10-5-6-11-26(25)41-29/h5-18,27H,3-4,19H2,1-2H3,(H,38,39,40)/b15-12+
InChIKeyGJRHITRDRUDSJP-NTCAYCPXSA-N
MW622.17 g/mol
LogP6.02
Rot. Bonds8

About 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid

3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (PubChem CID 5470709) has the molecular formula C30H28ClN5O4S2 and a molecular weight of 622.17 g/mol. Its IUPAC name is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
PubChem CID5470709
Molecular FormulaC30H28ClN5O4S2
Molecular Weight622.17 g/mol
Exact Mass621.13
IUPAC Name3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/C=C/C2=NN(c3cccc(S(=O)(=O)O)c3)C3(C2)C(Cl)C(=O)N3c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H28ClN5O4S2/c1-3-34(4-2)22-16-13-20(14-17-22)12-15-21-19-30(36(33-21)23-8-7-9-24(18-23)42(38,39)40)27(31)28(37)35(30)29-32-25-10-5-6-11-26(25)41-29/h5-18,27H,3-4,19H2,1-2H3,(H,38,39,40)/b15-12+
InChIKeyGJRHITRDRUDSJP-NTCAYCPXSA-N
XLogP6.02
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.17
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?
The IUPAC name of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid (CID 5470709) is 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?
The canonical SMILES for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is CCN(CC)c1ccc(/C=C/C2=NN(c3cccc(S(=O)(=O)O)c3)C3(C2)C(Cl)C(=O)N3c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?
The InChIKey is GJRHITRDRUDSJP-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H28ClN5O4S2/c1-3-34(4-2)22-16-13-20(14-17-22)12-15-21-19-30(36(33-21)23-8-7-9-24(18-23)42(38,39)40)27(31)28(37)35(30)29-32-25-10-5-6-11-26(25)41-29/h5-18,27H,3-4,19H2,1-2H3,(H,38,39,40)/b15-12+.
What are the key properties of 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid?
3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid has a molecular weight of 622.17 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzothiazol-2-yl)-3-chloro-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-oxo-1,7,8-triazaspiro[3.4]oct-6-en-8-yl]benzenesulfonic acid is sourced from PubChem (CID 5470709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).