sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C31H25N6NaO4S2 — CID 102438186

IUPACsodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1.[Na+]
InChIInChI=1S/C31H26N6O4S2.Na/c1-20-5-14-27-28(29(20)43(39,40)41)42-30(34-27)23-8-12-25(13-9-23)37-31(38)26(21(2)35-37)19-22-6-10-24(11-7-22)36(17-3-15-32)18-4-16-33;/h5-14,19H,3-4,17-18H2,1-2H3,(H,39,40,41);/q;+1/p-1/b26-19+;
InChIKeyVHUULLZYYUPXHC-MGXPCBRFSA-M
MW632.70 g/mol
LogP2.62
Rot. Bonds9

About sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 102438186) has the molecular formula C31H25N6NaO4S2 and a molecular weight of 632.70 g/mol. Its IUPAC name is sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

Compound Namesodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
PubChem CID102438186
Molecular FormulaC31H25N6NaO4S2
Molecular Weight632.70 g/mol
Exact Mass632.13
IUPAC Namesodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
SMILESCC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1.[Na+]
InChIInChI=1S/C31H26N6O4S2.Na/c1-20-5-14-27-28(29(20)43(39,40)41)42-30(34-27)23-8-12-25(13-9-23)37-31(38)26(21(2)35-37)19-22-6-10-24(11-7-22)36(17-3-15-32)18-4-16-33;/h5-14,19H,3-4,17-18H2,1-2H3,(H,39,40,41);/q;+1/p-1/b26-19+;
InChIKeyVHUULLZYYUPXHC-MGXPCBRFSA-M
XLogP2.62
TPSA153.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The IUPAC name of sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 102438186) is sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.
What is the SMILES notation for sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The canonical SMILES for sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)C(=O)/C1=C/c1ccc(N(CCC#N)CCC#N)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
The InChIKey is VHUULLZYYUPXHC-MGXPCBRFSA-M. The full InChI is InChI=1S/C31H26N6O4S2.Na/c1-20-5-14-27-28(29(20)43(39,40)41)42-30(34-27)23-8-12-25(13-9-23)37-31(38)26(21(2)35-37)19-22-6-10-24(11-7-22)36(17-3-15-32)18-4-16-33;/h5-14,19H,3-4,17-18H2,1-2H3,(H,39,40,41);/q;+1/p-1/b26-19+;.
What are the key properties of sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?
sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 632.70 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(4E)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 102438186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).