5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole

C17H15ClN5O3S2- — CID 118072517

IUPAC5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CNC(=O)c2ccc(C(NS(=O)[O-])c3ccc(Cl)nc3)cn2)s1
InChIInChI=1S/C17H16ClN5O3S2/c1-10-19-8-13(27-10)9-22-17(24)14-4-2-11(6-20-14)16(23-28(25)26)12-3-5-15(18)21-7-12/h2-8,16,23H,9H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyCSQZQXNIYPDYCY-UHFFFAOYSA-M
MW436.93 g/mol
LogP2.30
Rot. Bonds7

About 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole

5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole (PubChem CID 118072517) has the molecular formula C17H15ClN5O3S2- and a molecular weight of 436.93 g/mol. Its IUPAC name is 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole
PubChem CID118072517
Molecular FormulaC17H15ClN5O3S2-
Molecular Weight436.93 g/mol
Exact Mass436.03
IUPAC Name5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CNC(=O)c2ccc(C(NS(=O)[O-])c3ccc(Cl)nc3)cn2)s1
InChIInChI=1S/C17H16ClN5O3S2/c1-10-19-8-13(27-10)9-22-17(24)14-4-2-11(6-20-14)16(23-28(25)26)12-3-5-15(18)21-7-12/h2-8,16,23H,9H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyCSQZQXNIYPDYCY-UHFFFAOYSA-M
XLogP2.30
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole (CID 118072517) is 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole is Cc1ncc(CNC(=O)c2ccc(C(NS(=O)[O-])c3ccc(Cl)nc3)cn2)s1.
What is the InChIKey of 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole?
The InChIKey is CSQZQXNIYPDYCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-10-19-8-13(27-10)9-22-17(24)14-4-2-11(6-20-14)16(23-28(25)26)12-3-5-15(18)21-7-12/h2-8,16,23H,9H2,1H3,(H,22,24)(H,25,26)/p-1.
What are the key properties of 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole?
5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole has a molecular weight of 436.93 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[(6-chloro-3-pyridinyl)-(sulfinatoamino)methyl]pyridine-2-carbonyl]amino]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 118072517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).