(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole

C13H15N5OS2 — CID 2123330

IUPAC(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NC[C@@H](CSc3nnnn3C)S2)cc1
InChIInChI=1S/C13H15N5OS2/c1-18-13(15-16-17-18)20-8-11-7-14-12(21-11)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyYPXDYYIFQHURJK-NSHDSACASA-N
MW321.43 g/mol
LogP1.87
Rot. Bonds5

About (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole

(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 2123330) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID2123330
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NC[C@@H](CSc3nnnn3C)S2)cc1
InChIInChI=1S/C13H15N5OS2/c1-18-13(15-16-17-18)20-8-11-7-14-12(21-11)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyYPXDYYIFQHURJK-NSHDSACASA-N
XLogP1.87
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole (CID 2123330) is (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole is COc1ccc(C2=NC[C@@H](CSc3nnnn3C)S2)cc1.
What is the InChIKey of (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is YPXDYYIFQHURJK-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-18-13(15-16-17-18)20-8-11-7-14-12(21-11)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 321.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 2123330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).