benzhydryl thiadiazole-4-carboxylate

C16H12N2O2S — CID 57265234

IUPACbenzhydryl thiadiazole-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1csnn1
InChIInChI=1S/C16H12N2O2S/c19-16(14-11-21-18-17-14)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H
InChIKeyPFTRXYCVWZSHFZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.48
Rot. Bonds4

About benzhydryl thiadiazole-4-carboxylate

benzhydryl thiadiazole-4-carboxylate (PubChem CID 57265234) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is benzhydryl thiadiazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl thiadiazole-4-carboxylate
PubChem CID57265234
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Namebenzhydryl thiadiazole-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1csnn1
InChIInChI=1S/C16H12N2O2S/c19-16(14-11-21-18-17-14)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H
InChIKeyPFTRXYCVWZSHFZ-UHFFFAOYSA-N
XLogP3.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-phenyl-2-(thiadiazole-4-carbonylamino)acetic acid
CID 103804690
benzhydryl pyridine-4-carboxylate
CID 891439
benzhydryl 2,2-dihydroxyacetate
CID 11076121
[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate
CID 86863212
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl 3,5-diaminobenzoate
CID 102404480
benzhydryl 5-chloro-2-hydroxybenzoate
CID 931900
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
benzhydryl 2-hydroxybut-2-enoate
CID 154093504

Frequently Asked Questions

What is the IUPAC name of benzhydryl thiadiazole-4-carboxylate?
The IUPAC name of benzhydryl thiadiazole-4-carboxylate (CID 57265234) is benzhydryl thiadiazole-4-carboxylate.
What is the SMILES notation for benzhydryl thiadiazole-4-carboxylate?
The canonical SMILES for benzhydryl thiadiazole-4-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)c1csnn1.
What is the InChIKey of benzhydryl thiadiazole-4-carboxylate?
The InChIKey is PFTRXYCVWZSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(14-11-21-18-17-14)20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H.
What are the key properties of benzhydryl thiadiazole-4-carboxylate?
benzhydryl thiadiazole-4-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl thiadiazole-4-carboxylate is sourced from PubChem (CID 57265234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).