tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate

C19H17BrClN3O3S — CID 86658495

IUPACtert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(CS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H17BrClN3O3S/c1-18(2,3)27-17(25)23-16-24-19(9-28-16)11-6-10(20)4-5-13(11)26-14-8-22-15(21)7-12(14)19/h4-8H,9H2,1-3H3,(H,23,24,25)/t19-/m0/s1
InChIKeyAFACSSYPRLKZGW-IBGZPJMESA-N
MW482.79 g/mol
LogP5.47
Rot. Bonds

About tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate

tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate (PubChem CID 86658495) has the molecular formula C19H17BrClN3O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
PubChem CID86658495
Molecular FormulaC19H17BrClN3O3S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC Nametert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(CS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
InChIInChI=1S/C19H17BrClN3O3S/c1-18(2,3)27-17(25)23-16-24-19(9-28-16)11-6-10(20)4-5-13(11)26-14-8-22-15(21)7-12(14)19/h4-8H,9H2,1-3H3,(H,23,24,25)/t19-/m0/s1
InChIKeyAFACSSYPRLKZGW-IBGZPJMESA-N
XLogP5.47
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate (CID 86658495) is tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(CS1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.
What is the InChIKey of tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate?
The InChIKey is AFACSSYPRLKZGW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17BrClN3O3S/c1-18(2,3)27-17(25)23-16-24-19(9-28-16)11-6-10(20)4-5-13(11)26-14-8-22-15(21)7-12(14)19/h4-8H,9H2,1-3H3,(H,23,24,25)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate?
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate has a molecular weight of 482.79 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate is sourced from PubChem (CID 86658495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).