N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C14H14ClFN6O2S — CID 166400577

IUPACN-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C14H14ClFN6O2S/c15-9-2-1-8(7-10(9)16)12(13-18-20-21-19-13)17-11(23)3-4-22-5-6-25-14(22)24/h1-2,7,12H,3-6H2,(H,17,23)(H,18,19,20,21)
InChIKeyJSFGNVXFUFOESB-UHFFFAOYSA-N
MW384.82 g/mol
LogP1.76
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 166400577) has the molecular formula C14H14ClFN6O2S and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID166400577
Molecular FormulaC14H14ClFN6O2S
Molecular Weight384.82 g/mol
Exact Mass384.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C14H14ClFN6O2S/c15-9-2-1-8(7-10(9)16)12(13-18-20-21-19-13)17-11(23)3-4-22-5-6-25-14(22)24/h1-2,7,12H,3-6H2,(H,17,23)(H,18,19,20,21)
InChIKeyJSFGNVXFUFOESB-UHFFFAOYSA-N
XLogP1.76
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 166400577) is N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is O=C(CCN1CCSC1=O)NC(c1ccc(Cl)c(F)c1)c1nn[nH]n1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is JSFGNVXFUFOESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN6O2S/c15-9-2-1-8(7-10(9)16)12(13-18-20-21-19-13)17-11(23)3-4-22-5-6-25-14(22)24/h1-2,7,12H,3-6H2,(H,17,23)(H,18,19,20,21).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 384.82 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(2H-tetrazol-5-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 166400577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).