4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate

C26H25ClFN4O4S2- — CID 176575431

IUPAC4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate
SMILESCOc1cccc(CNc2cnc(S(=O)[O-])c(C)c2)c1O.Nc1nc(-c2ccc(F)c(Cl)c2)c(C2CC2)s1
InChIInChI=1S/C14H16N2O4S.C12H10ClFN2S/c1-9-6-11(8-16-14(9)21(18)19)15-7-10-4-3-5-12(20-2)13(10)17;13-8-5-7(3-4-9(8)14)10-11(6-1-2-6)17-12(15)16-10/h3-6,8,15,17H,7H2,1-2H3,(H,18,19);3-6H,1-2H2,(H2,15,16)/p-1
InChIKeyDOKPBYPQDOFMEX-UHFFFAOYSA-M
MW576.10 g/mol
LogP6.02
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate

4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate (PubChem CID 176575431) has the molecular formula C26H25ClFN4O4S2- and a molecular weight of 576.10 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate
PubChem CID176575431
Molecular FormulaC26H25ClFN4O4S2-
Molecular Weight576.10 g/mol
Exact Mass575.10
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate
SMILESCOc1cccc(CNc2cnc(S(=O)[O-])c(C)c2)c1O.Nc1nc(-c2ccc(F)c(Cl)c2)c(C2CC2)s1
InChIInChI=1S/C14H16N2O4S.C12H10ClFN2S/c1-9-6-11(8-16-14(9)21(18)19)15-7-10-4-3-5-12(20-2)13(10)17;13-8-5-7(3-4-9(8)14)10-11(6-1-2-6)17-12(15)16-10/h3-6,8,15,17H,7H2,1-2H3,(H,18,19);3-6H,1-2H2,(H2,15,16)/p-1
InChIKeyDOKPBYPQDOFMEX-UHFFFAOYSA-M
XLogP6.02
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate (CID 176575431) is 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate is COc1cccc(CNc2cnc(S(=O)[O-])c(C)c2)c1O.Nc1nc(-c2ccc(F)c(Cl)c2)c(C2CC2)s1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate?
The InChIKey is DOKPBYPQDOFMEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O4S.C12H10ClFN2S/c1-9-6-11(8-16-14(9)21(18)19)15-7-10-4-3-5-12(20-2)13(10)17;13-8-5-7(3-4-9(8)14)10-11(6-1-2-6)17-12(15)16-10/h3-6,8,15,17H,7H2,1-2H3,(H,18,19);3-6H,1-2H2,(H2,15,16)/p-1.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate?
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate has a molecular weight of 576.10 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfinate is sourced from PubChem (CID 176575431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).