3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile

C14H11Cl2FN4S — CID 133438925

IUPAC3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H11Cl2FN4S/c15-11-5-9(1-2-12(11)17)21-4-3-8(7-21)19-14-10(6-18)13(16)20-22-14/h1-2,5,8,19H,3-4,7H2
InChIKeyYJWGTWHGAVZALQ-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.15
Rot. Bonds3

About 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133438925) has the molecular formula C14H11Cl2FN4S and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133438925
Molecular FormulaC14H11Cl2FN4S
Molecular Weight357.24 g/mol
Exact Mass356.01
IUPAC Name3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H11Cl2FN4S/c15-11-5-9(1-2-12(11)17)21-4-3-8(7-21)19-14-10(6-18)13(16)20-22-14/h1-2,5,8,19H,3-4,7H2
InChIKeyYJWGTWHGAVZALQ-UHFFFAOYSA-N
XLogP4.15
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile (CID 133438925) is 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is YJWGTWHGAVZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN4S/c15-11-5-9(1-2-12(11)17)21-4-3-8(7-21)19-14-10(6-18)13(16)20-22-14/h1-2,5,8,19H,3-4,7H2.
What are the key properties of 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 357.24 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133438925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).