3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline

C14H12N2OS2 — CID 79134488

IUPAC3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESNc1cccc(SCc2csc(-c3ccco3)n2)c1
InChIInChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)18-8-11-9-19-14(16-11)13-5-2-6-17-13/h1-7,9H,8,15H2
InChIKeyIACHHMGICVIORM-UHFFFAOYSA-N
MW288.40 g/mol
LogP4.28
Rot. Bonds4

About 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline

3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (PubChem CID 79134488) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
PubChem CID79134488
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESNc1cccc(SCc2csc(-c3ccco3)n2)c1
InChIInChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)18-8-11-9-19-14(16-11)13-5-2-6-17-13/h1-7,9H,8,15H2
InChIKeyIACHHMGICVIORM-UHFFFAOYSA-N
XLogP4.28
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79127898
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 43249527
2-(furan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 47142123
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79133240
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134577
2-(furan-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
CID 47141927
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]propan-1-amine
CID 66243923
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 32758499
2-(3,5-dimethylphenyl)-5-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 32904752
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
CID 31398044
4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
CID 79148078
[4-ethyl-5-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The IUPAC name of 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (CID 79134488) is 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline is Nc1cccc(SCc2csc(-c3ccco3)n2)c1.
What is the InChIKey of 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The InChIKey is IACHHMGICVIORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c15-10-3-1-4-12(7-10)18-8-11-9-19-14(16-11)13-5-2-6-17-13/h1-7,9H,8,15H2.
What are the key properties of 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline has a molecular weight of 288.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 79134488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).