N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H12F2N6O2S2 — CID 4806416

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H12F2N6O2S2/c19-13-6-1-10(7-14(13)20)15-8-29-17(21-15)22-16(28)9-30-18-23-24-25-26(18)11-2-4-12(27)5-3-11/h1-8,27H,9H2,(H,21,22,28)
InChIKeyPQVFGBGKGLUEFY-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.50
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4806416) has the molecular formula C18H12F2N6O2S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4806416
Molecular FormulaC18H12F2N6O2S2
Molecular Weight446.46 g/mol
Exact Mass446.04
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C18H12F2N6O2S2/c19-13-6-1-10(7-14(13)20)15-8-29-17(21-15)22-16(28)9-30-18-23-24-25-26(18)11-2-4-12(27)5-3-11/h1-8,27H,9H2,(H,21,22,28)
InChIKeyPQVFGBGKGLUEFY-UHFFFAOYSA-N
XLogP3.50
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4806416) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PQVFGBGKGLUEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O2S2/c19-13-6-1-10(7-14(13)20)15-8-29-17(21-15)22-16(28)9-30-18-23-24-25-26(18)11-2-4-12(27)5-3-11/h1-8,27H,9H2,(H,21,22,28).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 446.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4806416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).