4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine

C24H17ClF4N4O3S2 — CID 58345876

IUPAC4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
SMILESO=S(=O)(Cc1ccc(F)c(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C24H17ClF4N4O3S2/c25-23-30-7-6-17(31-23)21-20(32-24(37-21)33-8-10-36-11-9-33)18-14(26)5-4-13(19(18)29)12-38(34,35)22-15(27)2-1-3-16(22)28/h1-7H,8-12H2
InChIKeySXPLOVQCXZZCJH-UHFFFAOYSA-N
MW585.00 g/mol
LogP5.29
Rot. Bonds6

About 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine

4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine (PubChem CID 58345876) has the molecular formula C24H17ClF4N4O3S2 and a molecular weight of 585.00 g/mol. Its IUPAC name is 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
PubChem CID58345876
Molecular FormulaC24H17ClF4N4O3S2
Molecular Weight585.00 g/mol
Exact Mass584.04
IUPAC Name4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine
SMILESO=S(=O)(Cc1ccc(F)c(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C24H17ClF4N4O3S2/c25-23-30-7-6-17(31-23)21-20(32-24(37-21)33-8-10-36-11-9-33)18-14(26)5-4-13(19(18)29)12-38(34,35)22-15(27)2-1-3-16(22)28/h1-7H,8-12H2
InChIKeySXPLOVQCXZZCJH-UHFFFAOYSA-N
XLogP5.29
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine (CID 58345876) is 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine is O=S(=O)(Cc1ccc(F)c(-c2nc(N3CCOCC3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is SXPLOVQCXZZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N4O3S2/c25-23-30-7-6-17(31-23)21-20(32-24(37-21)33-8-10-36-11-9-33)18-14(26)5-4-13(19(18)29)12-38(34,35)22-15(27)2-1-3-16(22)28/h1-7H,8-12H2.
What are the key properties of 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine?
4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 585.00 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloropyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 58345876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).