2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid

C23H21ClN4O10S3 — CID 87198058

IUPAC2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid
SMILESCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2nc(Cl)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1.O=S(=O)(O)O
InChIInChI=1S/C23H19ClN4O6S2.H2O4S/c1-2-28(11-12-34-36(31,32)33)15-9-7-14(8-10-15)26-27-23-25-22(24)19(35-23)13-18-20(29)16-5-3-4-6-17(16)21(18)30;1-5(2,3)4/h3-10,13H,2,11-12H2,1H3,(H,31,32,33);(H2,1,2,3,4)/b27-26+;
InChIKeyYUDMCBCYQCWYCO-JGUILPGDSA-N
MW645.09 g/mol
LogP4.67
Rot. Bonds9

About 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid

2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid (PubChem CID 87198058) has the molecular formula C23H21ClN4O10S3 and a molecular weight of 645.09 g/mol. Its IUPAC name is 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid.

Molecular Properties

Compound Name2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid
PubChem CID87198058
Molecular FormulaC23H21ClN4O10S3
Molecular Weight645.09 g/mol
Exact Mass644.01
IUPAC Name2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid
SMILESCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2nc(Cl)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1.O=S(=O)(O)O
InChIInChI=1S/C23H19ClN4O6S2.H2O4S/c1-2-28(11-12-34-36(31,32)33)15-9-7-14(8-10-15)26-27-23-25-22(24)19(35-23)13-18-20(29)16-5-3-4-6-17(16)21(18)30;1-5(2,3)4/h3-10,13H,2,11-12H2,1H3,(H,31,32,33);(H2,1,2,3,4)/b27-26+;
InChIKeyYUDMCBCYQCWYCO-JGUILPGDSA-N
XLogP4.67
TPSA213.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid?
The IUPAC name of 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid (CID 87198058) is 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid.
What is the SMILES notation for 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid?
The canonical SMILES for 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid is CCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2nc(Cl)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1.O=S(=O)(O)O.
What is the InChIKey of 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid?
The InChIKey is YUDMCBCYQCWYCO-JGUILPGDSA-N. The full InChI is InChI=1S/C23H19ClN4O6S2.H2O4S/c1-2-28(11-12-34-36(31,32)33)15-9-7-14(8-10-15)26-27-23-25-22(24)19(35-23)13-18-20(29)16-5-3-4-6-17(16)21(18)30;1-5(2,3)4/h3-10,13H,2,11-12H2,1H3,(H,31,32,33);(H2,1,2,3,4)/b27-26+;.
What are the key properties of 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid?
2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid has a molecular weight of 645.09 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid is sourced from PubChem (CID 87198058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).