sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate

C31H30N3NaO4S3 — CID 88818556

IUPACsodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate
SMILESCCN1C(=O)C(=C(C=CC=C2Sc3cc4ccccc4cc3N2CCCS(=O)(=O)[O-])c2ccccc2)N(CC)C1=S.[Na+]
InChIInChI=1S/C31H31N3O4S3.Na/c1-3-32-29(30(35)33(4-2)31(32)39)25(22-12-6-5-7-13-22)16-10-17-28-34(18-11-19-41(36,37)38)26-20-23-14-8-9-15-24(23)21-27(26)40-28;/h5-10,12-17,20-21H,3-4,11,18-19H2,1-2H3,(H,36,37,38);/q;+1/p-1
InChIKeyGQGDCGHZRATVKQ-UHFFFAOYSA-M
MW627.79 g/mol
LogP2.97
Rot. Bonds9

About sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate

sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 88818556) has the molecular formula C31H30N3NaO4S3 and a molecular weight of 627.79 g/mol. Its IUPAC name is sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate
PubChem CID88818556
Molecular FormulaC31H30N3NaO4S3
Molecular Weight627.79 g/mol
Exact Mass627.13
IUPAC Namesodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate
SMILESCCN1C(=O)C(=C(C=CC=C2Sc3cc4ccccc4cc3N2CCCS(=O)(=O)[O-])c2ccccc2)N(CC)C1=S.[Na+]
InChIInChI=1S/C31H31N3O4S3.Na/c1-3-32-29(30(35)33(4-2)31(32)39)25(22-12-6-5-7-13-22)16-10-17-28-34(18-11-19-41(36,37)38)26-20-23-14-8-9-15-24(23)21-27(26)40-28;/h5-10,12-17,20-21H,3-4,11,18-19H2,1-2H3,(H,36,37,38);/q;+1/p-1
InChIKeyGQGDCGHZRATVKQ-UHFFFAOYSA-M
XLogP2.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 163355528
3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 140637550
N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide
CID 22886550
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211
sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
CID 139603623
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
2-[(5E)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7655660
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
3-[(2Z,5Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(E,5E)-5-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]pent-3-en-2-ylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 22895528
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate (CID 88818556) is sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate is CCN1C(=O)C(=C(C=CC=C2Sc3cc4ccccc4cc3N2CCCS(=O)(=O)[O-])c2ccccc2)N(CC)C1=S.[Na+].
What is the InChIKey of sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is GQGDCGHZRATVKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31N3O4S3.Na/c1-3-32-29(30(35)33(4-2)31(32)39)25(22-12-6-5-7-13-22)16-10-17-28-34(18-11-19-41(36,37)38)26-20-23-14-8-9-15-24(23)21-27(26)40-28;/h5-10,12-17,20-21H,3-4,11,18-19H2,1-2H3,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate?
sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 627.79 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-[4-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-4-phenylbut-2-enylidene]benzo[f][1,3]benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 88818556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).