9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate

C23H21ClN2O4S — CID 162478750

IUPAC9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1c2ccccc2-c2ccccc21)[C@H]1CC[C@@H]2SC[C@@H](C(=O)Cl)N2C1=O
InChIInChI=1S/C23H21ClN2O4S/c1-25(17-10-11-19-26(22(17)28)18(12-31-19)21(24)27)23(29)30-20-15-8-4-2-6-13(15)14-7-3-5-9-16(14)20/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-/m0/s1
InChIKeyMWTCXGLDPVMWSY-FHWLQOOXSA-N
MW456.95 g/mol
LogP4.02
Rot. Bonds3

About 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate

9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate (PubChem CID 162478750) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate
PubChem CID162478750
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1c2ccccc2-c2ccccc21)[C@H]1CC[C@@H]2SC[C@@H](C(=O)Cl)N2C1=O
InChIInChI=1S/C23H21ClN2O4S/c1-25(17-10-11-19-26(22(17)28)18(12-31-19)21(24)27)23(29)30-20-15-8-4-2-6-13(15)14-7-3-5-9-16(14)20/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-/m0/s1
InChIKeyMWTCXGLDPVMWSY-FHWLQOOXSA-N
XLogP4.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate (CID 162478750) is 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate is CN(C(=O)OC1c2ccccc2-c2ccccc21)[C@H]1CC[C@@H]2SC[C@@H](C(=O)Cl)N2C1=O.
What is the InChIKey of 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate?
The InChIKey is MWTCXGLDPVMWSY-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-25(17-10-11-19-26(22(17)28)18(12-31-19)21(24)27)23(29)30-20-15-8-4-2-6-13(15)14-7-3-5-9-16(14)20/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate?
9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate has a molecular weight of 456.95 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 162478750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).