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

C12H13ClFN3O2S2 — CID 70390886

IUPAC2-[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
SMILESCC1CC2NS/C(=N\c3c(F)sc(CC(=O)O)c3Cl)N2C1
InChIInChI=1S/C12H13ClFN3O2S2/c1-5-2-7-16-21-12(17(7)4-5)15-10-9(13)6(3-8(18)19)20-11(10)14/h5,7,16H,2-4H2,1H3,(H,18,19)/b15-12-
InChIKeyVBMOFSSYUAZKOX-QINSGFPZSA-N
MW349.84 g/mol
LogP3.07
Rot. Bonds3

About 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

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 (PubChem CID 70390886) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70390886
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Name2-[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
SMILESCC1CC2NS/C(=N\c3c(F)sc(CC(=O)O)c3Cl)N2C1
InChIInChI=1S/C12H13ClFN3O2S2/c1-5-2-7-16-21-12(17(7)4-5)15-10-9(13)6(3-8(18)19)20-11(10)14/h5,7,16H,2-4H2,1H3,(H,18,19)/b15-12-
InChIKeyVBMOFSSYUAZKOX-QINSGFPZSA-N
XLogP3.07
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
2-[3-chloro-5-fluoro-4-[(6-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]thiadiazol-3-ylidene)amino]thiophen-2-yl]acetic acid
CID 140352641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2NS/C(=N\c3c(F)sc(CC(=O)O)c3Cl)N2C1.
What is the InChIKey of 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?
The InChIKey is VBMOFSSYUAZKOX-QINSGFPZSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c1-5-2-7-16-21-12(17(7)4-5)15-10-9(13)6(3-8(18)19)20-11(10)14/h5,7,16H,2-4H2,1H3,(H,18,19)/b15-12-.
What are the key properties of 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?
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 has a molecular weight of 349.84 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).