[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea

C23H22F2N4O4S — CID 142493839

IUPAC[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@@H]2C2CC2(NC(N)=O)c2nc3c(OC)cccc3s2)c(F)c1
InChIInChI=1S/C23H22F2N4O4S/c1-32-10-6-13(24)18(14(25)7-10)11-9-27-20(30)17(11)12-8-23(12,29-22(26)31)21-28-19-15(33-2)4-3-5-16(19)34-21/h3-7,11-12,17H,8-9H2,1-2H3,(H,27,30)(H3,26,29,31)/t11-,12?,17+,23?/m1/s1
InChIKeySRMMFDUBXKHOFF-QRXBRFDPSA-N
MW488.52 g/mol
LogP3.01
Rot. Bonds6

About [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea

[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea (PubChem CID 142493839) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea.

Molecular Properties

Compound Name[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
PubChem CID142493839
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@@H]2C2CC2(NC(N)=O)c2nc3c(OC)cccc3s2)c(F)c1
InChIInChI=1S/C23H22F2N4O4S/c1-32-10-6-13(24)18(14(25)7-10)11-9-27-20(30)17(11)12-8-23(12,29-22(26)31)21-28-19-15(33-2)4-3-5-16(19)34-21/h3-7,11-12,17H,8-9H2,1-2H3,(H,27,30)(H3,26,29,31)/t11-,12?,17+,23?/m1/s1
InChIKeySRMMFDUBXKHOFF-QRXBRFDPSA-N
XLogP3.01
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea with MolForge

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Related Compounds

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493824
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
CID 142493731
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one
CID 166655892
1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493844
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 142493777
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The IUPAC name of [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea (CID 142493839) is [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea.
What is the SMILES notation for [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The canonical SMILES for [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@@H]2C2CC2(NC(N)=O)c2nc3c(OC)cccc3s2)c(F)c1.
What is the InChIKey of [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
The InChIKey is SRMMFDUBXKHOFF-QRXBRFDPSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-32-10-6-13(24)18(14(25)7-10)11-9-27-20(30)17(11)12-8-23(12,29-22(26)31)21-28-19-15(33-2)4-3-5-16(19)34-21/h3-7,11-12,17H,8-9H2,1-2H3,(H,27,30)(H3,26,29,31)/t11-,12?,17+,23?/m1/s1.
What are the key properties of [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea?
[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea has a molecular weight of 488.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea is sourced from PubChem (CID 142493839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).