[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate

C20H20ClFN4O2S2 — CID 90990164

IUPAC[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1nc(-c2cccnc2F)c(Sc2ccc(Cl)nc2)s1)C(C)(C)C
InChIInChI=1S/C20H20ClFN4O2S2/c1-20(2,3)26(4)19(27)28-11-15-25-16(13-6-5-9-23-17(13)22)18(30-15)29-12-7-8-14(21)24-10-12/h5-10H,11H2,1-4H3
InChIKeyLQEITNORPPWYQE-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.91
Rot. Bonds5

About [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate

[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 90990164) has the molecular formula C20H20ClFN4O2S2 and a molecular weight of 466.99 g/mol. Its IUPAC name is [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID90990164
Molecular FormulaC20H20ClFN4O2S2
Molecular Weight466.99 g/mol
Exact Mass466.07
IUPAC Name[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OCc1nc(-c2cccnc2F)c(Sc2ccc(Cl)nc2)s1)C(C)(C)C
InChIInChI=1S/C20H20ClFN4O2S2/c1-20(2,3)26(4)19(27)28-11-15-25-16(13-6-5-9-23-17(13)22)18(30-15)29-12-7-8-14(21)24-10-12/h5-10H,11H2,1-4H3
InChIKeyLQEITNORPPWYQE-UHFFFAOYSA-N
XLogP5.91
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate (CID 90990164) is [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate is CN(C(=O)OCc1nc(-c2cccnc2F)c(Sc2ccc(Cl)nc2)s1)C(C)(C)C.
What is the InChIKey of [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is LQEITNORPPWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2/c1-20(2,3)26(4)19(27)28-11-15-25-16(13-6-5-9-23-17(13)22)18(30-15)29-12-7-8-14(21)24-10-12/h5-10H,11H2,1-4H3.
What are the key properties of [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate?
[5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 466.99 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-chloro-3-pyridinyl)sulfanyl]-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 90990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).