4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline

C12H11ClN2S — CID 129289929

IUPAC4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline
SMILESC/C(=C\c1cc(Cl)ccc1N)c1cscn1
InChIInChI=1S/C12H11ClN2S/c1-8(12-6-16-7-15-12)4-9-5-10(13)2-3-11(9)14/h2-7H,14H2,1H3/b8-4+
InChIKeyBEXMFADSMRKBRU-XBXARRHUSA-N
MW250.75 g/mol
LogP3.94
Rot. Bonds2

About 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline

4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline (PubChem CID 129289929) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline
PubChem CID129289929
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline
SMILESC/C(=C\c1cc(Cl)ccc1N)c1cscn1
InChIInChI=1S/C12H11ClN2S/c1-8(12-6-16-7-15-12)4-9-5-10(13)2-3-11(9)14/h2-7H,14H2,1H3/b8-4+
InChIKeyBEXMFADSMRKBRU-XBXARRHUSA-N
XLogP3.94
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline (CID 129289929) is 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline is C/C(=C\c1cc(Cl)ccc1N)c1cscn1.
What is the InChIKey of 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline?
The InChIKey is BEXMFADSMRKBRU-XBXARRHUSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-8(12-6-16-7-15-12)4-9-5-10(13)2-3-11(9)14/h2-7H,14H2,1H3/b8-4+.
What are the key properties of 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline?
4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline has a molecular weight of 250.75 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-2-(1,3-thiazol-4-yl)prop-1-enyl]aniline is sourced from PubChem (CID 129289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).