1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C15H13ClF2N4O3S — CID 118132940

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C15H13ClF2N4O3S/c1-25-6-2-8(17)11(9(18)3-6)7-4-19-13(23)12(7)21-14(24)22-15-20-5-10(16)26-15/h2-3,5,7,12H,4H2,1H3,(H,19,23)(H2,20,21,22,24)/t7-,12-/m0/s1
InChIKeyDZLFBFSPOSARNT-MADCSZMMSA-N
MW402.81 g/mol
LogP2.49
Rot. Bonds4

About 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 118132940) has the molecular formula C15H13ClF2N4O3S and a molecular weight of 402.81 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID118132940
Molecular FormulaC15H13ClF2N4O3S
Molecular Weight402.81 g/mol
Exact Mass402.04
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C15H13ClF2N4O3S/c1-25-6-2-8(17)11(9(18)3-6)7-4-19-13(23)12(7)21-14(24)22-15-20-5-10(16)26-15/h2-3,5,7,12H,4H2,1H3,(H,19,23)(H2,20,21,22,24)/t7-,12-/m0/s1
InChIKeyDZLFBFSPOSARNT-MADCSZMMSA-N
XLogP2.49
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 118132940) is 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ncc(Cl)s2)c(F)c1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DZLFBFSPOSARNT-MADCSZMMSA-N. The full InChI is InChI=1S/C15H13ClF2N4O3S/c1-25-6-2-8(17)11(9(18)3-6)7-4-19-13(23)12(7)21-14(24)22-15-20-5-10(16)26-15/h2-3,5,7,12H,4H2,1H3,(H,19,23)(H2,20,21,22,24)/t7-,12-/m0/s1.
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 402.81 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 118132940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).