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

C13H15N5OS2 — CID 2998197

IUPAC2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(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
InChIKeyYPXDYYIFQHURJK-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.87
Rot. Bonds5

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

2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 2998197) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID2998197
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(C2=NCC(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
InChIKeyYPXDYYIFQHURJK-UHFFFAOYSA-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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Related Compounds

(5S)-2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole
CID 2123330
5-[[(5R)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
CID 2123342
5-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
CID 42981102
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole
CID 45354464
3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2452261
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxyphenyl)-4,5-dihydro-1,3-thiazole
CID 4869110
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 78760300
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 134038165
N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 88786569
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
2-(4-methoxyphenyl)-5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 9231117
N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51095217

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole (CID 2998197) is 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole is COc1ccc(C2=NCC(CSc3nnnn3C)S2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is YPXDYYIFQHURJK-UHFFFAOYSA-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.
What are the key properties of 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole?
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 2-(4-methoxyphenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 2998197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).