(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide

C19H16ClFN4O2S — CID 162520815

IUPAC(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCc1nc2cc([C@@H](NC(=O)[C@@H]3CNC(=O)N3)c3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C19H16ClFN4O2S/c1-9-23-14-7-11(3-5-16(14)28-9)17(10-2-4-13(21)12(20)6-10)25-18(26)15-8-22-19(27)24-15/h2-7,15,17H,8H2,1H3,(H,25,26)(H2,22,24,27)/t15-,17-/m0/s1
InChIKeyWZAPWBOKQPALEV-RDJZCZTQSA-N
MW418.88 g/mol
LogP3.28
Rot. Bonds4

About (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520815) has the molecular formula C19H16ClFN4O2S and a molecular weight of 418.88 g/mol. Its IUPAC name is (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162520815
Molecular FormulaC19H16ClFN4O2S
Molecular Weight418.88 g/mol
Exact Mass418.07
IUPAC Name(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCc1nc2cc([C@@H](NC(=O)[C@@H]3CNC(=O)N3)c3ccc(F)c(Cl)c3)ccc2s1
InChIInChI=1S/C19H16ClFN4O2S/c1-9-23-14-7-11(3-5-16(14)28-9)17(10-2-4-13(21)12(20)6-10)25-18(26)15-8-22-19(27)24-15/h2-7,15,17H,8H2,1H3,(H,25,26)(H2,22,24,27)/t15-,17-/m0/s1
InChIKeyWZAPWBOKQPALEV-RDJZCZTQSA-N
XLogP3.28
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298
US10710967, Example 263
CID 155883479
1-(1,3-benzothiazol-2-ylmethyl)-5-chlorospiro[2H-indole-3,5'-imidazolidine]-2',4'-dione
CID 44273341
US10173991, Example 115
CID 137374966
US10173991, Example 39
CID 137375084
US20230312528, Example 72
CID 162509718
US11802122, Example 66B
CID 162520870
US20230312528, Example 87
CID 162520891
1-[2-[4-(1,3-Benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
CID 45353956
(S)-N-((S)-2-((S)-2-(4-(3-chlorophenyl)benzo[d]thiazol-2-yl)pyrrolidin-1-yl)-1-cyclohexyl-2-oxoethyl)-2-(methylamino)propanamide
CID 46883924
(4S)-N-[(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 162509791
1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081296

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520815) is (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide is Cc1nc2cc([C@@H](NC(=O)[C@@H]3CNC(=O)N3)c3ccc(F)c(Cl)c3)ccc2s1.
What is the InChIKey of (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is WZAPWBOKQPALEV-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S/c1-9-23-14-7-11(3-5-16(14)28-9)17(10-2-4-13(21)12(20)6-10)25-18(26)15-8-22-19(27)24-15/h2-7,15,17H,8H2,1H3,(H,25,26)(H2,22,24,27)/t15-,17-/m0/s1.
What are the key properties of (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(R)-(3-chloro-4-fluorophenyl)-(2-methyl-1,3-benzothiazol-5-yl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).