4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate

C20H17N4O5S- — CID 2189946

IUPAC4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
SMILESC=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H18N4O5S/c1-12-16(10-13-4-9-17-18(11-13)23(3)20(26)22(17)2)19(25)24(21-12)14-5-7-15(8-6-14)30(27,28)29/h4-11,21H,1H2,2-3H3,(H,27,28,29)/p-1/b16-10-
InChIKeyRHDZLSYUPGXLGT-YBEGLDIGSA-M
MW425.45 g/mol
LogP-0.50
Rot. Bonds3

About 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate

4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate (PubChem CID 2189946) has the molecular formula C20H17N4O5S- and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
PubChem CID2189946
Molecular FormulaC20H17N4O5S-
Molecular Weight425.45 g/mol
Exact Mass425.09
IUPAC Name4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
SMILESC=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H18N4O5S/c1-12-16(10-13-4-9-17-18(11-13)23(3)20(26)22(17)2)19(25)24(21-12)14-5-7-15(8-6-14)30(27,28)29/h4-11,21H,1H2,2-3H3,(H,27,28,29)/p-1/b16-10-
InChIKeyRHDZLSYUPGXLGT-YBEGLDIGSA-M
XLogP-0.50
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2295754
4-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2173454
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate?
The IUPAC name of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate (CID 2189946) is 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate?
The canonical SMILES for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate is C=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C\c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate?
The InChIKey is RHDZLSYUPGXLGT-YBEGLDIGSA-M. The full InChI is InChI=1S/C20H18N4O5S/c1-12-16(10-13-4-9-17-18(11-13)23(3)20(26)22(17)2)19(25)24(21-12)14-5-7-15(8-6-14)30(27,28)29/h4-11,21H,1H2,2-3H3,(H,27,28,29)/p-1/b16-10-.
What are the key properties of 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate?
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate has a molecular weight of 425.45 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate is sourced from PubChem (CID 2189946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).