2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C13H11N5O3S2 — CID 18707926

IUPAC2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-n2nnnc2Sc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H11N5O3S2/c1-21-10-4-2-9(3-5-10)18-12(15-16-17-18)23-13-14-8(7-22-13)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyCPIUGCILYBRDMA-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.91
Rot. Bonds6

About 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 18707926) has the molecular formula C13H11N5O3S2 and a molecular weight of 349.40 g/mol. Its IUPAC name is 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID18707926
Molecular FormulaC13H11N5O3S2
Molecular Weight349.40 g/mol
Exact Mass349.03
IUPAC Name2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-n2nnnc2Sc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H11N5O3S2/c1-21-10-4-2-9(3-5-10)18-12(15-16-17-18)23-13-14-8(7-22-13)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyCPIUGCILYBRDMA-UHFFFAOYSA-N
XLogP1.91
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 18707926) is 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is COc1ccc(-n2nnnc2Sc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CPIUGCILYBRDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S2/c1-21-10-4-2-9(3-5-10)18-12(15-16-17-18)23-13-14-8(7-22-13)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 349.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 18707926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).