propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate

C15H19ClFN3O2S2 — CID 70390685

IUPACpropan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate
SMILESCC1CC2NS/C(=N\c3c(F)sc(CC(=O)OC(C)C)c3Cl)N2C1
InChIInChI=1S/C15H19ClFN3O2S2/c1-7(2)22-11(21)5-9-12(16)13(14(17)23-9)18-15-20-6-8(3)4-10(20)19-24-15/h7-8,10,19H,4-6H2,1-3H3/b18-15-
InChIKeyNNYFHPHBLKMKLY-SDXDJHTJSA-N
MW391.92 g/mol
LogP3.94
Rot. Bonds4

About propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate

propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate (PubChem CID 70390685) has the molecular formula C15H19ClFN3O2S2 and a molecular weight of 391.92 g/mol. Its IUPAC name is propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate
PubChem CID70390685
Molecular FormulaC15H19ClFN3O2S2
Molecular Weight391.92 g/mol
Exact Mass391.06
IUPAC Namepropan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate
SMILESCC1CC2NS/C(=N\c3c(F)sc(CC(=O)OC(C)C)c3Cl)N2C1
InChIInChI=1S/C15H19ClFN3O2S2/c1-7(2)22-11(21)5-9-12(16)13(14(17)23-9)18-15-20-6-8(3)4-10(20)19-24-15/h7-8,10,19H,4-6H2,1-3H3/b18-15-
InChIKeyNNYFHPHBLKMKLY-SDXDJHTJSA-N
XLogP3.94
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetic acid
CID 70390886

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate (CID 70390685) is propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate is CC1CC2NS/C(=N\c3c(F)sc(CC(=O)OC(C)C)c3Cl)N2C1.
What is the InChIKey of propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate?
The InChIKey is NNYFHPHBLKMKLY-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H19ClFN3O2S2/c1-7(2)22-11(21)5-9-12(16)13(14(17)23-9)18-15-20-6-8(3)4-10(20)19-24-15/h7-8,10,19H,4-6H2,1-3H3/b18-15-.
What are the key properties of propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate?
propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate has a molecular weight of 391.92 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-chloro-5-fluoro-4-[(6-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetate is sourced from PubChem (CID 70390685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).