(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole

C13H20ClNS — CID 71153672

IUPAC(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole
SMILESC/C=c1/nc(Cl)s/c1=C/CC(C)CC(C)C
InChIInChI=1S/C13H20ClNS/c1-5-11-12(16-13(14)15-11)7-6-10(4)8-9(2)3/h5,7,9-10H,6,8H2,1-4H3/b11-5+,12-7+
InChIKeyVRYHSLCRMANYIQ-ZVKMSOOESA-N
MW257.83 g/mol
LogP3.45
Rot. Bonds4

About (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole

(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole (PubChem CID 71153672) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole.

Molecular Properties

Compound Name(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole
PubChem CID71153672
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole
SMILESC/C=c1/nc(Cl)s/c1=C/CC(C)CC(C)C
InChIInChI=1S/C13H20ClNS/c1-5-11-12(16-13(14)15-11)7-6-10(4)8-9(2)3/h5,7,9-10H,6,8H2,1-4H3/b11-5+,12-7+
InChIKeyVRYHSLCRMANYIQ-ZVKMSOOESA-N
XLogP3.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole?
The IUPAC name of (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole (CID 71153672) is (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole.
What is the SMILES notation for (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole?
The canonical SMILES for (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole is C/C=c1/nc(Cl)s/c1=C/CC(C)CC(C)C.
What is the InChIKey of (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole?
The InChIKey is VRYHSLCRMANYIQ-ZVKMSOOESA-N. The full InChI is InChI=1S/C13H20ClNS/c1-5-11-12(16-13(14)15-11)7-6-10(4)8-9(2)3/h5,7,9-10H,6,8H2,1-4H3/b11-5+,12-7+.
What are the key properties of (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole?
(4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole has a molecular weight of 257.83 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-2-chloro-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole is sourced from PubChem (CID 71153672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).