4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine

C12H14FN3OS — CID 55216858

IUPAC4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2nccs2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-2-17-11-6-10(9(14)5-8(11)13)16-7-12-15-3-4-18-12/h3-6,16H,2,7,14H2,1H3
InChIKeyMBARSDKYHSQSCC-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.88
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine (PubChem CID 55216858) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
PubChem CID55216858
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2nccs2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-2-17-11-6-10(9(14)5-8(11)13)16-7-12-15-3-4-18-12/h3-6,16H,2,7,14H2,1H3
InChIKeyMBARSDKYHSQSCC-UHFFFAOYSA-N
XLogP2.88
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine (CID 55216858) is 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine is CCOc1cc(NCc2nccs2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is MBARSDKYHSQSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-17-11-6-10(9(14)5-8(11)13)16-7-12-15-3-4-18-12/h3-6,16H,2,7,14H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 55216858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).