N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

C18H14ClFN4O2S — CID 175417212

IUPACN-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2nc3ccccc3s2)N1
InChIInChI=1S/C18H14ClFN4O2S/c19-10-7-9(5-6-11(10)20)15(24-16(25)13-8-21-18(26)23-13)17-22-12-3-1-2-4-14(12)27-17/h1-7,13,15H,8H2,(H,24,25)(H2,21,23,26)/t13?,15-/m0/s1
InChIKeyGYHUDROTRROGQH-WUJWULDRSA-N
MW404.85 g/mol
LogP2.98
Rot. Bonds4

About N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 175417212) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID175417212
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC NameN-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2nc3ccccc3s2)N1
InChIInChI=1S/C18H14ClFN4O2S/c19-10-7-9(5-6-11(10)20)15(24-16(25)13-8-21-18(26)23-13)17-22-12-3-1-2-4-14(12)27-17/h1-7,13,15H,8H2,(H,24,25)(H2,21,23,26)/t13?,15-/m0/s1
InChIKeyGYHUDROTRROGQH-WUJWULDRSA-N
XLogP2.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 175417212) is N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NCC(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2nc3ccccc3s2)N1.
What is the InChIKey of N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is GYHUDROTRROGQH-WUJWULDRSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c19-10-7-9(5-6-11(10)20)15(24-16(25)13-8-21-18(26)23-13)17-22-12-3-1-2-4-14(12)27-17/h1-7,13,15H,8H2,(H,24,25)(H2,21,23,26)/t13?,15-/m0/s1.
What are the key properties of N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1,3-benzothiazol-2-yl-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 175417212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).