5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane

C21H26ClIN5PS2 — CID 142334913

IUPAC5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CSc1cc(C2=NC(C)(C)CS2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C19H20ClIN5PS2.C2H6/c1-10-22-16-13(8-15(20)24-17(16)26(10)27-21)23-12-6-5-11(7-14(12)28-4)18-25-19(2,3)9-29-18;1-2/h5-8,27H,9H2,1-4H3,(H,23,24);1-2H3
InChIKeyLJDHSXUPCJNBBF-UHFFFAOYSA-N
MW605.94 g/mol
LogP7.95
Rot. Bonds5

About 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334913) has the molecular formula C21H26ClIN5PS2 and a molecular weight of 605.94 g/mol. Its IUPAC name is 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334913
Molecular FormulaC21H26ClIN5PS2
Molecular Weight605.94 g/mol
Exact Mass605.01
IUPAC Name5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CSc1cc(C2=NC(C)(C)CS2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C19H20ClIN5PS2.C2H6/c1-10-22-16-13(8-15(20)24-17(16)26(10)27-21)23-12-6-5-11(7-14(12)28-4)18-25-19(2,3)9-29-18;1-2/h5-8,27H,9H2,1-4H3,(H,23,24);1-2H3
InChIKeyLJDHSXUPCJNBBF-UHFFFAOYSA-N
XLogP7.95
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.94
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane (CID 142334913) is 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane is CC.CSc1cc(C2=NC(C)(C)CS2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI.
What is the InChIKey of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is LJDHSXUPCJNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClIN5PS2.C2H6/c1-10-22-16-13(8-15(20)24-17(16)26(10)27-21)23-12-6-5-11(7-14(12)28-4)18-25-19(2,3)9-29-18;1-2/h5-8,27H,9H2,1-4H3,(H,23,24);1-2H3.
What are the key properties of 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 605.94 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylphenyl]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).