N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H16Cl2F2N4O5S — CID 46917313

IUPACN-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)c(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H16Cl2F2N4O5S/c1-8-10(15-17(31)28(2)21(32)29(3)18(15)33-8)6-14(30)27-20-26-13(7-35-20)9-4-11(22)16(12(23)5-9)34-19(24)25/h4-5,7,19H,6H2,1-3H3,(H,26,27,30)
InChIKeyRWQRGRBGOVVBSE-UHFFFAOYSA-N
MW545.35 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46917313) has the molecular formula C21H16Cl2F2N4O5S and a molecular weight of 545.35 g/mol. Its IUPAC name is N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46917313
Molecular FormulaC21H16Cl2F2N4O5S
Molecular Weight545.35 g/mol
Exact Mass544.02
IUPAC NameN-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)c(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H16Cl2F2N4O5S/c1-8-10(15-17(31)28(2)21(32)29(3)18(15)33-8)6-14(30)27-20-26-13(7-35-20)9-4-11(22)16(12(23)5-9)34-19(24)25/h4-5,7,19H,6H2,1-3H3,(H,26,27,30)
InChIKeyRWQRGRBGOVVBSE-UHFFFAOYSA-N
XLogP4.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46917313) is N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cc1oc2c(c1CC(=O)Nc1nc(-c3cc(Cl)c(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is RWQRGRBGOVVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O5S/c1-8-10(15-17(31)28(2)21(32)29(3)18(15)33-8)6-14(30)27-20-26-13(7-35-20)9-4-11(22)16(12(23)5-9)34-19(24)25/h4-5,7,19H,6H2,1-3H3,(H,26,27,30).
What are the key properties of N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 545.35 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dichloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46917313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).