2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid

C33H32N4O9S4 — CID 54436821

IUPAC2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid
SMILESCN1C(=O)C(=C2C(=CC=C3Sc4ccccc4N3CCS(=O)(=O)O)CCC2=CC=C2Sc3ccccc3N2CCS(=O)(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C33H32N4O9S4/c1-34-31(38)30(32(39)35(2)33(34)40)29-21(13-15-27-36(17-19-49(41,42)43)23-7-3-5-9-25(23)47-27)11-12-22(29)14-16-28-37(18-20-50(44,45)46)24-8-4-6-10-26(24)48-28/h3-10,13-16H,11-12,17-20H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKeyWLHWCFWZDAUGDY-UHFFFAOYSA-N
MW756.91 g/mol
LogP4.66
Rot. Bonds8

About 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid

2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid (PubChem CID 54436821) has the molecular formula C33H32N4O9S4 and a molecular weight of 756.91 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid
PubChem CID54436821
Molecular FormulaC33H32N4O9S4
Molecular Weight756.91 g/mol
Exact Mass756.11
IUPAC Name2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid
SMILESCN1C(=O)C(=C2C(=CC=C3Sc4ccccc4N3CCS(=O)(=O)O)CCC2=CC=C2Sc3ccccc3N2CCS(=O)(=O)O)C(=O)N(C)C1=O
InChIInChI=1S/C33H32N4O9S4/c1-34-31(38)30(32(39)35(2)33(34)40)29-21(13-15-27-36(17-19-49(41,42)43)23-7-3-5-9-25(23)47-27)11-12-22(29)14-16-28-37(18-20-50(44,45)46)24-8-4-6-10-26(24)48-28/h3-10,13-16H,11-12,17-20H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKeyWLHWCFWZDAUGDY-UHFFFAOYSA-N
XLogP4.66
TPSA172.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
CID 72637115
5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
CID 173498947
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
CID 44669413
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate
CID 58650757
(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 11562463
5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 90161914
3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72599003
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
(2E)-2-[(E,4Z)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1-one
CID 44669381

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid (CID 54436821) is 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid is CN1C(=O)C(=C2C(=CC=C3Sc4ccccc4N3CCS(=O)(=O)O)CCC2=CC=C2Sc3ccccc3N2CCS(=O)(=O)O)C(=O)N(C)C1=O.
What is the InChIKey of 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid?
The InChIKey is WLHWCFWZDAUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O9S4/c1-34-31(38)30(32(39)35(2)33(34)40)29-21(13-15-27-36(17-19-49(41,42)43)23-7-3-5-9-25(23)47-27)11-12-22(29)14-16-28-37(18-20-50(44,45)46)24-8-4-6-10-26(24)48-28/h3-10,13-16H,11-12,17-20H2,1-2H3,(H,41,42,43)(H,44,45,46).
What are the key properties of 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid?
2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid has a molecular weight of 756.91 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-[2-[3-(2-sulfoethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,3-benzothiazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 54436821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).