1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea

C19H17FN4O2S — CID 7547503

IUPAC1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cccc2sc(NC(=O)N[C@H]3CC(=O)N(c4cccc(F)c4)C3)nc12
InChIInChI=1S/C19H17FN4O2S/c1-11-4-2-7-15-17(11)22-19(27-15)23-18(26)21-13-9-16(25)24(10-13)14-6-3-5-12(20)8-14/h2-8,13H,9-10H2,1H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyOTPREHIUZGYRFT-ZDUSSCGKSA-N
MW384.44 g/mol
LogP3.67
Rot. Bonds3

About 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea

1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 7547503) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID7547503
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1cccc2sc(NC(=O)N[C@H]3CC(=O)N(c4cccc(F)c4)C3)nc12
InChIInChI=1S/C19H17FN4O2S/c1-11-4-2-7-15-17(11)22-19(27-15)23-18(26)21-13-9-16(25)24(10-13)14-6-3-5-12(20)8-14/h2-8,13H,9-10H2,1H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKeyOTPREHIUZGYRFT-ZDUSSCGKSA-N
XLogP3.67
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547436
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea
CID 7243402
1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 7243408
1-(4-fluorophenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547338
N-[3-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 43970217
1-(4-bromo-2-methylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215623
1-(2,4-difluorophenyl)-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970198
1-(2,5-difluorophenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547407
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969
1-(4-acetylphenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215584
1-cyclopentyl-3-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970168
1-(3,4-difluorophenyl)-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547401

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea (CID 7547503) is 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea is Cc1cccc2sc(NC(=O)N[C@H]3CC(=O)N(c4cccc(F)c4)C3)nc12.
What is the InChIKey of 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is OTPREHIUZGYRFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-11-4-2-7-15-17(11)22-19(27-15)23-18(26)21-13-9-16(25)24(10-13)14-6-3-5-12(20)8-14/h2-8,13H,9-10H2,1H3,(H2,21,22,23,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea?
1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 384.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 7547503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).