sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide

C38H34Cl4N7NaO3S2 — CID 167570462

IUPACsodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide
SMILESCC(C)Cc1sc(Nc2cccnc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[C-]#[N+]c1ncccc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.[Na+].[OH-]
InChIInChI=1S/C19H16Cl2N4S.C19H17Cl2N3O2S.Na.H2O/c1-11(2)9-16-17(12-6-7-13(20)14(21)10-12)25-19(26-16)24-15-5-4-8-23-18(15)22-3;1-10(2)8-15-16(11-5-6-12(20)13(21)9-11)24-19(27-15)23-14-4-3-7-22-17(14)18(25)26;;/h4-8,10-11H,9H2,1-2H3,(H,24,25);3-7,9-10H,8H2,1-2H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1
InChIKeyFVNGYHMDRXMJLD-UHFFFAOYSA-M
MW865.67 g/mol
LogP9.98
Rot. Bonds11

About sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide

sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide (PubChem CID 167570462) has the molecular formula C38H34Cl4N7NaO3S2 and a molecular weight of 865.67 g/mol. Its IUPAC name is sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide
PubChem CID167570462
Molecular FormulaC38H34Cl4N7NaO3S2
Molecular Weight865.67 g/mol
Exact Mass863.08
IUPAC Namesodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide
SMILESCC(C)Cc1sc(Nc2cccnc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[C-]#[N+]c1ncccc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.[Na+].[OH-]
InChIInChI=1S/C19H16Cl2N4S.C19H17Cl2N3O2S.Na.H2O/c1-11(2)9-16-17(12-6-7-13(20)14(21)10-12)25-19(26-16)24-15-5-4-8-23-18(15)22-3;1-10(2)8-15-16(11-5-6-12(20)13(21)9-11)24-19(27-15)23-14-4-3-7-22-17(14)18(25)26;;/h4-8,10-11H,9H2,1-2H3,(H,24,25);3-7,9-10H,8H2,1-2H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1
InChIKeyFVNGYHMDRXMJLD-UHFFFAOYSA-M
XLogP9.98
TPSA147.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.67
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide?
The IUPAC name of sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide (CID 167570462) is sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide?
The canonical SMILES for sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide is CC(C)Cc1sc(Nc2cccnc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[C-]#[N+]c1ncccc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.[Na+].[OH-].
What is the InChIKey of sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide?
The InChIKey is FVNGYHMDRXMJLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16Cl2N4S.C19H17Cl2N3O2S.Na.H2O/c1-11(2)9-16-17(12-6-7-13(20)14(21)10-12)25-19(26-16)24-15-5-4-8-23-18(15)22-3;1-10(2)8-15-16(11-5-6-12(20)13(21)9-11)24-19(27-15)23-14-4-3-7-22-17(14)18(25)26;;/h4-8,10-11H,9H2,1-2H3,(H,24,25);3-7,9-10H,8H2,1-2H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide?
sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide has a molecular weight of 865.67 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(3,4-dichlorophenyl)-N-(2-isocyano-3-pyridinyl)-5-(2-methylpropyl)-1,3-thiazol-2-amine;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 167570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).