[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate

C17H14FNO2S — CID 1482821

IUPAC[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate
SMILESCc1ccc2c(c1)C(=NOC(=O)c1ccc(F)cc1)CCS2
InChIInChI=1S/C17H14FNO2S/c1-11-2-7-16-14(10-11)15(8-9-22-16)19-21-17(20)12-3-5-13(18)6-4-12/h2-7,10H,8-9H2,1H3
InChIKeyBVQOBLHITLCPGB-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.19
Rot. Bonds2

About [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate

[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate (PubChem CID 1482821) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate
PubChem CID1482821
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate
SMILESCc1ccc2c(c1)C(=NOC(=O)c1ccc(F)cc1)CCS2
InChIInChI=1S/C17H14FNO2S/c1-11-2-7-16-14(10-11)15(8-9-22-16)19-21-17(20)12-3-5-13(18)6-4-12/h2-7,10H,8-9H2,1H3
InChIKeyBVQOBLHITLCPGB-UHFFFAOYSA-N
XLogP4.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate (CID 1482821) is [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate is Cc1ccc2c(c1)C(=NOC(=O)c1ccc(F)cc1)CCS2.
What is the InChIKey of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate?
The InChIKey is BVQOBLHITLCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c1-11-2-7-16-14(10-11)15(8-9-22-16)19-21-17(20)12-3-5-13(18)6-4-12/h2-7,10H,8-9H2,1H3.
What are the key properties of [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate?
[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate has a molecular weight of 315.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 1482821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).