N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

C24H21FN4O3S2 — CID 45254389

IUPACN-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc(C(=O)N2CCOC2CNC(=O)c2ccc3sc(C)nc3c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H21FN4O3S2/c1-13-27-18-11-16(5-8-19(18)33-13)23(30)26-12-20-29(9-10-32-20)24(31)21-22(34-14(2)28-21)15-3-6-17(25)7-4-15/h3-8,11,20H,9-10,12H2,1-2H3,(H,26,30)
InChIKeyOESHPDZUQWCXCF-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.40
Rot. Bonds5

About N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 45254389) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID45254389
Molecular FormulaC24H21FN4O3S2
Molecular Weight496.59 g/mol
Exact Mass496.10
IUPAC NameN-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc(C(=O)N2CCOC2CNC(=O)c2ccc3sc(C)nc3c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H21FN4O3S2/c1-13-27-18-11-16(5-8-19(18)33-13)23(30)26-12-20-29(9-10-32-20)24(31)21-22(34-14(2)28-21)15-3-6-17(25)7-4-15/h3-8,11,20H,9-10,12H2,1-2H3,(H,26,30)
InChIKeyOESHPDZUQWCXCF-UHFFFAOYSA-N
XLogP4.40
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide (CID 45254389) is N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide is Cc1nc(C(=O)N2CCOC2CNC(=O)c2ccc3sc(C)nc3c2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is OESHPDZUQWCXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c1-13-27-18-11-16(5-8-19(18)33-13)23(30)26-12-20-29(9-10-32-20)24(31)21-22(34-14(2)28-21)15-3-6-17(25)7-4-15/h3-8,11,20H,9-10,12H2,1-2H3,(H,26,30).
What are the key properties of N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45254389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).